cinosulfuron_CONF105_gas

Title:	cinosulfuron_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426915
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_CONF105_gas
S	-2.318556	-1.578360	-0.291422
O	-1.451656	0.817077	1.208504
O	-2.117935	-2.132096	1.030980
O	-2.984093	-2.342586	-1.317001
O	1.357367	1.603981	1.049194
O	-1.252356	0.033862	-2.630673
O	2.745589	-2.059069	1.766154
O	5.211260	0.675098	-0.718263
N	-0.766162	-1.204184	-0.779262
N	0.894195	-0.066529	-1.932487
N	3.063274	0.327429	-1.373974
N	1.778189	-1.153165	-0.078881
N	3.999383	-0.690575	0.541960
C	-3.147092	-0.018513	-0.165652
C	-2.658971	1.001728	0.660615
C	-4.352337	0.123086	-0.831821
C	-3.435901	2.142693	0.836260
C	-0.879361	1.831062	2.004433
C	-5.110867	1.269838	-0.664298
C	-4.651275	2.265544	0.178566
C	0.585669	1.504445	2.212393
C	-0.461163	-0.397218	-1.834492
C	1.937386	-0.310937	-1.088661
C	1.693838	2.912511	0.676893
C	2.835281	-1.280180	0.713581
C	4.050259	0.090506	-0.521929
C	1.527331	-2.751266	2.006662
C	5.363035	1.522491	-1.844546
H	-4.693652	-0.668439	-1.483274
H	-3.112354	2.942155	1.487255
H	-0.011678	-1.443216	-0.128409
H	-1.381984	1.885660	2.977526
H	-0.983600	2.811532	1.526342
H	-6.051565	1.377702	-1.184939
H	-5.239708	3.160741	0.330492
H	0.970168	2.163180	3.004456
H	0.681679	0.478604	2.574870
H	1.103538	0.560270	-2.694951
H	2.338170	2.844383	-0.198071
H	0.824158	3.521590	0.404143
H	2.240842	3.436083	1.470586
H	1.695143	-3.331575	2.909396
H	1.274917	-3.425611	1.187748
H	0.689754	-2.070933	2.168751
H	6.390847	1.873319	-1.810193
H	4.686631	2.377190	-1.803846
H	5.191236	0.989769	-2.780085

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	1.770710
S1	N9	1.669707
S1	O3	1.447625
S1	O4	1.441802
O2	C18	1.410387
O2	C15	1.338614
O5	C24	1.401453
O5	C21	1.399449
O6	C22	1.202381
O7	C27	1.421666
O7	C25	1.312487
O8	C28	1.417612
O8	C26	1.314617
N9	C22	1.362985
N9	H31	1.024691
N10	C22	1.398554
N10	C23	1.363827
N10	H38	1.008986
N11	C23	1.325345
N11	C26	1.325237
N12	C25	1.327242
N12	C23	1.324518
N13	C26	1.320809
N13	C25	1.316139
C14	C15	1.400668
C14	C16	1.384358
C15	C17	1.391500
C16	C19	1.385089
C16	H29	1.080462
C17	C20	1.387367
C17	H30	1.080563
C18	C21	1.515335
C18	H32	1.096595
C18	H33	1.095791
C19	C20	1.383140
C19	H34	1.080562
C20	H35	1.081995
C21	H36	1.099607
C21	H37	1.092226
C24	H41	1.096946
C24	H40	1.096227
C24	H39	1.088746
C27	H44	1.091174
C27	H43	1.090447
C27	H42	1.086208
C28	H46	1.090729
C28	H47	1.090202
C28	H45	1.086581

Total SCF energy

	Value	Units
Total Energy	-1781.71811717	Eh
Nuclear Repulsion	3164.16614272	Eh
Electronic Energy	-4945.88425989	Eh
One Electron Energy	-8734.48848189	Eh
Two Electron Energy	3788.60422200	Eh
Potential Energy	-3557.08245835	Eh
Kinetic Energy	1775.36434118	Eh
Virial Ratio	2.00357886
Dispersion correction	-0.029305097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.27467	-5.63862	0.63605
y	18.49557	-15.89213	2.60344
z	8.23024	-7.51733	0.71290
μ [Debye]			7.04894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71811717	Eh
Final Single Point Energy	-1781.74742227
Nuclear Repulsion	3164.16614272	Eh
Dispersion correction	-0.029305097	Eh

Report data

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