saflufenacil_CONF91_gas

Title:	saflufenacil_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362522
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H17ClF4N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
saflufenacil_CONF91_gas
Cl	-3.325129	2.631569	0.152516
S	-3.553565	-2.654864	-0.540148
F	1.549175	3.224503	1.070691
F	6.575112	-1.073735	1.616291
F	6.813654	-0.859967	-0.503877
F	7.076999	0.841355	0.800429
O	-3.148864	-3.638065	0.435652
O	-3.508371	-2.914874	-1.952751
O	-3.284080	0.149787	-1.635244
O	2.737119	1.950481	-1.585312
O	1.782687	-0.525682	2.085673
N	-5.022226	-2.081085	-0.160441
N	-2.454000	-1.391940	-0.194370
N	2.267794	0.726002	0.252657
N	4.472467	0.880992	-0.566692
C	-5.956532	-1.594830	-1.193145
C	-6.511402	-0.220132	-0.843889
C	-7.063658	-2.618810	-1.404214
C	-5.348479	-1.874684	1.237467
C	0.920019	1.162088	0.178013
C	-1.410996	0.757634	-0.302056
C	-2.478610	-0.164417	-0.798965
C	-0.088243	0.333181	-0.270767
C	3.134802	1.240637	-0.700697
C	4.877516	0.068905	0.466042
C	2.612695	-0.119180	1.313894
C	0.588667	2.433683	0.609543
C	4.025112	-0.428892	1.372908
C	-1.707511	2.051038	0.122703
C	-0.710062	2.893796	0.584030
C	5.374018	1.367987	-1.612685
C	6.351804	-0.259757	0.593148
H	-5.392415	-1.495453	-2.117496
H	-5.716618	0.499008	-0.654879
H	-7.094401	0.150906	-1.686752
H	-7.177762	-0.245365	0.019958
H	-7.748962	-2.282961	-2.183140
H	-7.651600	-2.772358	-0.497040
H	-6.650710	-3.579026	-1.709553
H	-5.149729	-0.851160	1.563631
H	-4.791554	-2.561583	1.868523
H	-6.405654	-2.085736	1.392754
H	-1.835931	-1.565575	0.586239
H	0.166489	-0.660993	-0.615704
H	4.351808	-1.061448	2.181474
H	-0.938951	3.891860	0.930106
H	5.659263	0.565687	-2.289540
H	6.260660	1.824986	-1.186976
H	4.847892	2.123462	-2.182310

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C29	1.718893
S2	O8	1.437044
S2	N12	1.621840
S2	O7	1.443140
S2	N13	1.709849
F3	C27	1.326887
F4	C32	1.326367
F5	C32	1.333050
F6	C32	1.334661
O9	C22	1.202859
O10	C24	1.201904
O11	C26	1.204076
N12	C19	1.450238
N12	C16	1.475076
N13	H43	1.010697
N13	C22	1.368559
N14	C26	1.399826
N14	C20	1.418535
N14	C24	1.387601
N15	C24	1.391636
N15	C31	1.464261
N15	C25	1.374805
C16	C18	1.522765
C16	H33	1.087441
C16	C17	1.523041
C17	H34	1.088379
C17	H35	1.089943
C17	H36	1.091285
C18	H38	1.091887
C18	H37	1.090487
C18	H39	1.088932
C19	H42	1.089163
C19	H41	1.086383
C19	H40	1.092468
C20	C27	1.383100
C20	C23	1.380247
C21	C23	1.389538
C21	C29	1.393282
C21	C22	1.495626
C23	H44	1.082706
C25	C32	1.515817
C25	C28	1.340448
C26	C28	1.447179
C27	C30	1.378061
C28	H45	1.077328
C29	C30	1.384907
C30	H46	1.080875
C31	H49	1.082600
C31	H48	1.084532
C31	H47	1.087742

Total SCF energy

	Value	Units
Total Energy	-2511.19768929	Eh
Nuclear Repulsion	3836.85784557	Eh
Electronic Energy	-6348.05553486	Eh
One Electron Energy	-11088.25079655	Eh
Two Electron Energy	4740.19526169	Eh
Potential Energy	-5014.60143158	Eh
Kinetic Energy	2503.40374229	Eh
Virial Ratio	2.00311334
Dispersion correction	-0.029164190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.45163	59.35254	0.90091
y	-14.84477	15.83065	0.98587
z	-8.70045	9.39584	0.69539
μ [Debye]			3.82721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.19768929	Eh
Final Single Point Energy	-2511.22685348
Nuclear Repulsion	3836.85784557	Eh
Dispersion correction	-0.029164190	Eh

Report data

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