flucetosulfuron_CONF45_water

Title:	flucetosulfuron_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425556
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22FN5O8S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
flucetosulfuron_CONF45_water
S	2.092475	-1.729794	1.427710
F	1.238878	2.792162	1.749596
O	0.610941	1.852011	-0.814056
O	2.156212	-0.705203	2.454436
O	2.722221	-3.009507	1.664960
O	-1.201929	3.365549	-2.008918
O	-0.322845	-0.049500	-1.511724
O	0.663236	-3.484264	-0.478958
O	-2.369129	1.166961	2.439116
O	-4.977276	0.033427	-1.224638
N	2.828699	0.601861	-1.766337
N	0.463296	-1.939546	1.174369
N	-1.356084	-2.521936	-0.145111
N	-1.855322	-0.687497	1.195529
N	-3.189466	-1.275259	-0.661377
C	1.427980	1.140305	0.102810
C	2.352665	0.175421	-0.608959
C	2.188320	2.177032	0.925805
C	2.700152	-1.086037	-0.110823
C	2.914150	3.240313	0.143086
C	3.549838	-1.900710	-0.845303
C	4.037191	-1.433463	-2.050560
C	3.644115	-0.175140	-2.466684
C	-0.263219	1.154310	-1.521910
C	-0.023165	-2.696234	0.135509
C	-1.155192	2.022229	-2.382593
C	-2.160664	-1.436676	0.147417
C	-1.988262	3.604913	-0.859638
C	-2.628327	0.372632	1.414307
C	-3.947586	-0.212504	-0.433127
C	-3.708788	0.679617	0.605787
C	-1.314205	0.834388	3.338066
C	-5.218843	-0.827280	-2.336650
H	0.772865	0.602751	0.788878
H	2.885384	1.647026	1.575832
H	3.699764	2.799326	-0.466840
H	2.248754	3.804166	-0.507980
H	3.391531	3.934481	0.833989
H	3.829536	-2.882378	-0.492669
H	4.700712	-2.034637	-2.654090
H	-0.191508	-1.279390	1.618008
H	3.999117	0.227491	-3.406788
H	-2.148244	1.555098	-2.408866
H	-0.759685	1.968619	-3.401527
H	-3.016067	3.251464	-0.993777
H	-1.575932	3.141311	0.043214
H	-2.014527	4.681227	-0.698934
H	-4.332510	1.543461	0.781495
H	-1.425351	-0.170743	3.742388
H	-0.334694	0.936579	2.871186
H	-1.382490	1.553332	4.149282
H	-6.089791	-0.416384	-2.838989
H	-4.377077	-0.835304	-3.028476
H	-5.435435	-1.846658	-2.019616
H	-1.672928	-3.073561	-0.932492

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C19	1.775043
S1	N12	1.662047
S1	O4	1.451901
S1	O5	1.445868
F2	C18	1.399449
O3	C16	1.419409
O3	C24	1.323631
O6	C28	1.412961
O6	C26	1.395108
O7	C24	1.205329
O8	C25	1.212315
O9	C32	1.425335
O9	C29	1.322262
O10	C33	1.426794
O10	C30	1.321829
N11	C23	1.326318
N11	C17	1.322113
N12	C25	1.374209
N12	H41	1.030238
N13	C27	1.382285
N13	C25	1.373244
N13	H55	1.012250
N14	C29	1.330141
N14	C27	1.324025
N15	C30	1.325252
N15	C27	1.318574
C16	C18	1.526513
C16	C17	1.514153
C16	H34	1.090334
C17	C19	1.400058
C18	C20	1.506667
C18	H35	1.090569
C19	C21	1.387487
C20	H38	1.089545
C20	H37	1.088379
C20	H36	1.087965
C21	C22	1.381476
C21	H39	1.079932
C22	C23	1.382405
C22	H40	1.079777
C23	H42	1.082559
C24	C26	1.513167
C26	H43	1.097749
C26	H44	1.094315
C28	H46	1.095484
C28	H45	1.095127
C28	H47	1.088562
C29	C31	1.383958
C30	C31	1.390053
C31	H48	1.079874
C32	H50	1.089891
C32	H49	1.089090
C32	H51	1.086101
C33	H53	1.089614
C33	H54	1.089291
C33	H52	1.086154

Solvation input


CPCM Dielectric	-0.05191932Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2072.98573602	Eh
Nuclear Repulsion	4227.20066870	Eh
Electronic Energy	-6300.18640472	Eh
One Electron Energy	-11257.48351764	Eh
Two Electron Energy	4957.29711292	Eh
Potential Energy	-4138.42749663	Eh
Kinetic Energy	2065.44176062	Eh
Virial Ratio	2.00365248
Dispersion correction	-0.040695625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.88948	8.55558	-1.33390
y	15.76508	-14.62226	1.14282
z	-8.44974	6.74550	-1.70424
μ [Debye]			6.22080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.98573602	Eh
Final Single Point Energy	-2073.02643164
CPCM Dielectric	-0.05191932	Eh
Nuclear Repulsion	4227.2006687	Eh
Dispersion correction	-0.040695625	Eh

Report data

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