cinosulfuron_CONF104_gas

Title:	cinosulfuron_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426916
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_CONF104_gas
S	-1.710938	0.184342	-1.740168
O	-0.762316	1.408337	0.748091
O	-2.539755	-0.563172	-2.651590
O	-0.995966	1.357615	-2.193558
O	-1.674964	4.067127	0.086391
O	-1.844090	-2.494317	-0.413353
O	4.486651	-3.320811	1.821850
O	3.642802	0.480121	-0.416133
N	-0.493877	-0.809587	-1.145713
N	0.344793	-2.591363	0.107657
N	2.004071	-0.997807	-0.191064
N	2.400262	-3.003993	0.980869
N	4.132703	-1.425024	0.722283
C	-2.675214	0.567639	-0.307891
C	-2.097876	1.247583	0.766165
C	-4.021696	0.233224	-0.307802
C	-2.908951	1.616360	1.833738
C	-0.170887	2.618298	1.186167
C	-4.819258	0.607649	0.757452
C	-4.256468	1.302866	1.818616
C	-0.325138	3.717888	0.161936
C	-0.761961	-1.977963	-0.495091
C	1.623011	-2.166453	0.294136
C	-2.026400	4.718486	-1.103468
C	3.634395	-2.576884	1.158061
C	3.271590	-0.684647	0.059496
C	4.040839	-4.569884	2.330438
C	4.992108	0.884729	-0.224001
H	-4.435266	-0.315755	-1.141560
H	-2.493789	2.142023	2.682277
H	0.435791	-0.393684	-1.044910
H	0.887399	2.391356	1.319766
H	-0.564333	2.936864	2.156739
H	-5.869587	0.352930	0.763297
H	-4.873577	1.597828	2.657105
H	0.299281	4.572565	0.468969
H	0.058162	3.363520	-0.802592
H	0.125471	-3.478454	0.536184
H	-1.515523	5.683285	-1.217069
H	-1.805727	4.104250	-1.982732
H	-3.099115	4.903905	-1.071483
H	4.901867	-5.005408	2.829587
H	3.705812	-5.233102	1.533095
H	3.227726	-4.445797	3.045753
H	5.075232	1.855887	-0.703719
H	5.689263	0.186239	-0.685974
H	5.239027	0.972585	0.833733

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	1.768661
S1	N9	1.680032
S1	O4	1.446830
S1	O3	1.440974
O2	C18	1.416229
O2	C15	1.345321
O5	C24	1.401264
O5	C21	1.396318
O6	C22	1.201793
O7	C27	1.420420
O7	C25	1.311634
O8	C28	1.421706
O8	C26	1.311757
N9	C22	1.363921
N9	H31	1.023435
N10	C22	1.401595
N10	C23	1.359840
N10	H38	1.009291
N11	C26	1.329456
N11	C23	1.321499
N12	C23	1.333115
N12	C25	1.317916
N13	C25	1.328531
N13	C26	1.314899
C14	C15	1.396152
C14	C16	1.387389
C15	C17	1.390522
C16	C19	1.382413
C16	H29	1.080542
C17	C20	1.383586
C17	H30	1.081064
C18	C21	1.510609
C18	H33	1.094666
C18	H32	1.090560
C19	C20	1.387850
C19	H34	1.080790
C20	H35	1.082077
C21	H36	1.102108
C21	H37	1.096727
C24	H39	1.097605
C24	H40	1.095029
C24	H41	1.089092
C27	H44	1.090058
C27	H43	1.089889
C27	H42	1.086370
C28	H47	1.089720
C28	H46	1.089648
C28	H45	1.086364

Total SCF energy

	Value	Units
Total Energy	-1781.71939088	Eh
Nuclear Repulsion	3055.57304783	Eh
Electronic Energy	-4837.29243871	Eh
One Electron Energy	-8518.29771515	Eh
Two Electron Energy	3681.00527643	Eh
Potential Energy	-3557.08696873	Eh
Kinetic Energy	1775.36757785	Eh
Virial Ratio	2.00357775
Dispersion correction	-0.025109180	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.01561	-3.19928	1.81633
y	16.01442	-15.65961	0.35481
z	9.20698	-7.14662	2.06036
μ [Debye]			7.03947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71939088	Eh
Final Single Point Energy	-1781.74450006
Nuclear Repulsion	3055.57304783	Eh
Dispersion correction	-0.025109180	Eh

Report data

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