rimsulfuron_CONF12_gas

Title:	rimsulfuron_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428698
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17N5O7S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
rimsulfuron_CONF12_gas
S	-4.113357	0.591044	-1.567856
S	-0.918056	-0.978663	-1.186292
O	-4.064179	-0.671663	-2.273293
O	-5.395686	1.136548	-1.139105
O	-0.878859	-2.404252	-0.972016
O	-1.232197	-0.404847	-2.466040
O	0.121325	1.774803	-0.846236
O	3.592042	-3.064959	1.124901
O	6.216953	0.681660	1.927498
N	-1.379678	-0.454244	1.293616
N	0.589533	-0.448934	-0.711202
N	2.127713	1.147517	-0.021222
N	2.847921	-0.990702	0.536271
N	4.171146	0.918226	0.948228
C	-3.156239	0.409132	-0.040038
C	-3.278927	1.888662	-2.484626
C	-1.943961	-0.252500	0.122826
C	-3.769471	0.887815	1.112344
C	-3.236237	3.200090	-1.725934
C	-3.169255	0.692981	2.342385
C	-1.970490	0.002256	2.383459
C	0.876365	0.879148	-0.555016
C	3.085153	0.310145	0.505222
C	3.790955	-1.762770	1.066288
C	5.105199	0.135905	1.469404
C	4.976490	-1.245644	1.562439
C	2.375776	-3.597411	0.614362
C	6.368697	2.089476	1.837984
H	-3.866178	1.964292	-3.403512
H	-2.287513	1.527763	-2.741719
H	-4.717507	1.401787	1.035373
H	-4.231305	3.547293	-1.455672
H	-2.773596	3.957839	-2.357051
H	-2.626169	3.120547	-0.826670
H	-3.627590	1.060135	3.249724
H	1.218358	-1.123940	-0.263750
H	-1.466535	-0.193006	3.322284
H	2.348686	2.130193	0.036788
H	5.745241	-1.870440	1.990196
H	1.503415	-3.196550	1.132424
H	2.430642	-4.668808	0.784795
H	2.267854	-3.412791	-0.455361
H	7.344059	2.306391	2.265081
H	5.599165	2.616264	2.402883
H	6.339283	2.434833	0.804324

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	C15	1.812014
S1	C16	1.794590
S1	O4	1.458002
S1	O3	1.447235
S2	C17	1.814823
S2	N11	1.667078
S2	O5	1.442135
S2	O6	1.437256
O7	C22	1.207101
O8	C27	1.422483
O8	C24	1.318597
O9	C28	1.418797
O9	C25	1.320491
N10	C21	1.321064
N10	C17	1.315243
N11	C22	1.367651
N11	H36	1.025313
N12	C22	1.386661
N12	C23	1.376600
N12	H38	1.008884
N13	C24	1.329030
N13	C23	1.322666
N14	C25	1.325181
N14	C23	1.321135
C15	C17	1.390647
C15	C18	1.390387
C16	C19	1.515678
C16	H29	1.093131
C16	H30	1.085931
C18	C20	1.382469
C18	H31	1.081140
C19	H34	1.089581
C19	H33	1.089279
C19	H32	1.088004
C20	C21	1.384134
C20	H35	1.080804
C21	H37	1.083278
C24	C26	1.385308
C25	C26	1.390647
C26	H39	1.079039
C27	H40	1.090913
C27	H42	1.090889
C27	H41	1.086255
C28	H44	1.090319
C28	H45	1.090225
C28	H43	1.086644

Total SCF energy

	Value	Units
Total Energy	-2140.59421258	Eh
Nuclear Repulsion	3248.73277816	Eh
Electronic Energy	-5389.32699074	Eh
One Electron Energy	-9399.67198403	Eh
Two Electron Energy	4010.34499329	Eh
Potential Energy	-4274.15220822	Eh
Kinetic Energy	2133.55799563	Eh
Virial Ratio	2.00329788
Dispersion correction	-0.026445655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.37239	-6.10457	2.26782
y	10.92278	-9.44878	1.47400
z	6.30637	-3.96864	2.33772
μ [Debye]			9.08693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2140.59421258	Eh
Final Single Point Energy	-2140.62065824
Nuclear Repulsion	3248.73277816	Eh
Dispersion correction	-0.026445655	Eh

Report data

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