cinosulfuron_CONF128_gas

Title:	cinosulfuron_CONF128_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426904
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF128_gas
S	-2.384852	-1.605342	-0.385620
O	-1.451064	1.164062	-0.742291
O	-3.133687	-2.723420	0.129770
O	-2.061034	-1.516209	-1.792846
O	1.229382	3.271847	-1.766655
O	-1.548023	-1.397929	2.522387
O	2.860952	-0.988809	-1.964409
O	4.926940	0.215406	1.840311
N	-0.879200	-1.543309	0.348467
N	0.644251	-1.120100	2.056211
N	2.819839	-0.467519	1.964997
N	1.708313	-1.104815	-0.010412
N	3.934035	-0.363228	-0.117885
C	-3.180966	-0.122696	0.160245
C	-2.640032	1.136510	-0.130345
C	-4.379885	-0.240675	0.842877
C	-3.346923	2.270347	0.256305
C	-0.817956	2.402831	-0.990295
C	-5.075328	0.893745	1.226319
C	-4.555631	2.140184	0.924090
C	0.553802	2.072800	-1.542872
C	-0.685008	-1.370530	1.687391
C	1.758995	-0.892858	1.305489
C	2.535486	3.073848	-2.231915
C	2.821698	-0.820895	-0.665161
C	3.871809	-0.219950	1.196233
C	1.722208	-1.539749	-2.619583
C	6.097582	0.519708	1.094216
H	-4.762175	-1.223701	1.077059
H	-2.967064	3.259646	0.043548
H	-0.073211	-1.444331	-0.272018
H	-0.715493	2.984710	-0.067505
H	-1.390308	2.998753	-1.709643
H	-6.010781	0.800739	1.759037
H	-5.090470	3.034426	1.215436
H	1.086576	1.441950	-0.817314
H	0.448968	1.486676	-2.468174
H	0.765398	-0.959368	3.045995
H	3.143585	2.494199	-1.525108
H	2.556782	2.549853	-3.195589
H	2.995145	4.052197	-2.362180
H	0.836377	-0.914072	-2.506607
H	1.493853	-2.540270	-2.252089
H	1.990169	-1.594996	-3.670457
H	5.919569	1.321270	0.377330
H	6.470217	-0.351005	0.555562
H	6.832983	0.841100	1.826236

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	C14	1.769182
S1	N9	1.676222
S1	O4	1.446751
S1	O3	1.440999
O2	C18	1.413110
O2	C15	1.337491
O5	C24	1.400564
O5	C21	1.394346
O6	C22	1.201151
O7	C27	1.424614
O7	C25	1.310642
O8	C28	1.421147
O8	C26	1.310600
N9	C22	1.363921
N9	H31	1.021967
N10	C22	1.402025
N10	C23	1.363039
N10	H38	1.010041
N11	C26	1.326246
N11	C23	1.319566
N12	C23	1.333825
N12	C25	1.322472
N13	C26	1.323369
N13	C25	1.321463
C14	C15	1.400947
C14	C16	1.384670
C15	C17	1.390963
C16	C19	1.384766
C16	H29	1.080429
C17	C20	1.387031
C17	H30	1.080866
C18	C21	1.515250
C18	H32	1.095730
C18	H33	1.095523
C19	C20	1.383849
C19	H34	1.080514
C20	H35	1.081945
C21	H37	1.100325
C21	H36	1.099206
C24	H39	1.097886
C24	H40	1.097129
C24	H41	1.088771
C27	H42	1.090382
C27	H43	1.090064
C27	H44	1.085906
C28	H45	1.090007
C28	H46	1.089562
C28	H47	1.086260

Total SCF energy

	Value	Units
Total Energy	-1781.71979245	Eh
Nuclear Repulsion	3097.51123422	Eh
Electronic Energy	-4879.23102667	Eh
One Electron Energy	-8600.48409943	Eh
Two Electron Energy	3721.25307276	Eh
Potential Energy	-3557.07521986	Eh
Kinetic Energy	1775.35542741	Eh
Virial Ratio	2.00358484
Dispersion correction	-0.027375149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.74673	-11.10066	1.64608
y	17.85529	-16.15366	1.70163
z	-10.85969	10.37736	-0.48234
μ [Debye]			6.14136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71979245	Eh
Final Single Point Energy	-1781.7471676
Nuclear Repulsion	3097.51123422	Eh
Dispersion correction	-0.027375149	Eh

Report data

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