cinosulfuron_CONF144_gas

Title:	cinosulfuron_CONF144_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426901
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_CONF144_gas
S	-2.288841	-1.560280	-0.213215
O	-1.508611	0.886462	1.248644
O	-2.019639	-1.980439	1.144161
O	-2.986402	-2.428670	-1.127926
O	1.242592	1.389765	2.152933
O	-1.389700	-0.322910	-2.823210
O	2.913117	-1.626934	1.578903
O	5.134686	0.823058	-1.387733
N	-0.767920	-1.206453	-0.814562
N	0.783334	-0.200194	-2.224640
N	2.969537	0.324989	-1.863810
N	1.800799	-0.965567	-0.286213
N	4.044899	-0.390779	0.116058
C	-3.101222	0.011191	-0.233393
C	-2.632302	1.077727	0.545525
C	-4.228201	0.147759	-1.026172
C	-3.344564	2.274319	0.521693
C	-1.098262	1.896455	2.146094
C	-4.929513	1.341518	-1.040153
C	-4.482450	2.394446	-0.262232
C	0.093130	1.436288	2.946882
C	-0.547024	-0.577901	-2.005014
C	1.881124	-0.288468	-1.421746
C	2.420049	1.351388	2.917128
C	2.911211	-0.978439	0.439465
C	4.009964	0.237849	-1.047752
C	1.715873	-2.268722	2.001664
C	5.189565	1.525531	-2.619797
H	-4.551071	-0.684781	-1.634355
H	-3.021352	3.126106	1.102461
H	0.022329	-1.312519	-0.172350
H	-1.908505	2.129203	2.846986
H	-0.840918	2.816591	1.608742
H	-5.809392	1.446235	-1.658626
H	-5.017634	3.334889	-0.264252
H	0.212812	2.162178	3.765935
H	-0.120732	0.464847	3.416003
H	0.924168	0.305180	-3.086861
H	2.473627	0.467518	3.563374
H	3.267481	1.322918	2.234909
H	2.517026	2.240227	3.554134
H	1.401403	-3.042406	1.300516
H	0.898706	-1.558898	2.133366
H	1.953510	-2.728068	2.956976
H	6.199255	1.921508	-2.684627
H	4.472954	2.346551	-2.649126
H	5.001044	0.868044	-3.468649

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	1.769150
S1	N9	1.673324
S1	O3	1.446193
S1	O4	1.441315
O2	C18	1.412051
O2	C15	1.339268
O5	C24	1.404234
O5	C21	1.397778
O6	C22	1.201902
O7	C27	1.422678
O7	C25	1.311056
O8	C28	1.419317
O8	C26	1.312652
N9	C22	1.364203
N9	H31	1.023806
N10	C22	1.400268
N10	C23	1.362928
N10	H38	1.009288
N11	C23	1.325290
N11	C26	1.325154
N12	C25	1.326570
N12	C23	1.324519
N13	C26	1.323196
N13	C25	1.317264
C14	C15	1.401463
C14	C16	1.384641
C15	C17	1.392737
C16	C19	1.384592
C16	H29	1.080396
C17	C20	1.386994
C17	H30	1.080416
C18	C21	1.507458
C18	H32	1.096319
C18	H33	1.096186
C19	C20	1.383360
C19	H34	1.080584
C20	H35	1.082062
C21	H36	1.100949
C21	H37	1.099777
C24	H41	1.097823
C24	H39	1.096235
C24	H40	1.088290
C27	H42	1.090453
C27	H43	1.090393
C27	H44	1.086320
C28	H46	1.090168
C28	H47	1.090128
C28	H45	1.086496

Total SCF energy

	Value	Units
Total Energy	-1781.72045096	Eh
Nuclear Repulsion	3122.49189457	Eh
Electronic Energy	-4904.21234554	Eh
One Electron Energy	-8651.23682010	Eh
Two Electron Energy	3747.02447457	Eh
Potential Energy	-3557.07793373	Eh
Kinetic Energy	1775.35748276	Eh
Virial Ratio	2.00358405
Dispersion correction	-0.027554152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.41400	-6.64098	0.77302
y	14.88119	-12.62285	2.25834
z	13.35960	-12.61932	0.74028
μ [Debye]			6.35230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.72045096	Eh
Final Single Point Energy	-1781.74800512
Nuclear Repulsion	3122.49189457	Eh
Dispersion correction	-0.027554152	Eh

Report data

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