foramsulfuron_CONF167_gas

Title:	foramsulfuron_CONF167_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428078
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
foramsulfuron_CONF167_gas
S	-0.936869	1.250676	-1.322309
O	-1.513219	1.211681	-2.642049
O	-0.450723	2.493329	-0.755442
O	0.263332	0.893839	1.875286
O	-0.658343	-1.630803	-2.045888
O	-6.444584	-2.135844	1.303034
O	5.715157	-3.020110	-0.221992
O	4.299735	1.350009	0.451933
N	0.380032	0.234667	-1.247407
N	-1.034328	2.697118	2.326097
N	-5.076526	-1.560328	-0.445033
N	1.491859	-1.800787	-1.395713
N	3.598498	-2.408519	-0.811404
N	2.882625	-0.185684	-0.467772
C	-2.095955	0.533293	-0.183706
C	-1.977452	0.770199	1.181073
C	-3.127935	-0.222533	-0.703272
C	-4.076110	-0.787607	0.145495
C	-2.939625	0.212770	2.010600
C	-0.801044	1.476546	1.796155
C	-3.979049	-0.558506	1.517131
C	-2.140567	3.534247	1.920900
C	0.066251	3.394734	2.950535
C	0.320466	-1.088940	-1.597365
C	2.707014	-1.433729	-0.865386
C	-6.148944	-2.164239	0.136831
C	4.780061	-2.089182	-0.305960
C	4.072534	0.118846	0.039442
C	5.092649	-0.813407	0.147316
C	5.406070	-4.330085	-0.669096
C	3.237990	2.295555	0.399672
H	-3.184847	-0.376272	-1.773067
H	-2.877152	0.380050	3.078251
H	-4.702054	-0.976955	2.197868
H	-4.986079	-1.697427	-1.438877
H	-2.942683	2.946153	1.485802
H	-1.822907	4.270541	1.178616
H	-2.543031	4.063538	2.785469
H	0.634389	3.979974	2.221253
H	-0.323624	4.076773	3.706285
H	0.740077	2.691817	3.431510
H	1.426990	-2.771438	-1.661495
H	-6.744900	-2.704440	-0.617662
H	6.058563	-0.566486	0.559880
H	4.582165	-4.767212	-0.103656
H	6.307372	-4.915763	-0.506726
H	5.147547	-4.346905	-1.728408
H	2.897982	2.468855	-0.622250
H	3.652917	3.218852	0.795198
H	2.391661	1.983507	1.011393
H	1.215303	0.563722	-0.750264

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	1.776101
S1	N9	1.664966
S1	O3	1.449780
S1	O2	1.440630
O4	C20	1.216020
O5	C24	1.205345
O6	C26	1.203428
O7	C30	1.418263
O7	C27	1.322151
O8	C31	1.422705
O8	C28	1.318155
N9	C24	1.370385
N9	H51	1.026210
N10	C22	1.445245
N10	C23	1.444945
N10	C20	1.350946
N11	C18	1.395225
N11	C26	1.361380
N11	H35	1.007325
N12	C24	1.385479
N12	C25	1.375711
N12	H42	1.008470
N13	C27	1.324213
N13	C25	1.322072
N14	C28	1.328867
N14	C25	1.321572
C15	C16	1.390248
C15	C17	1.380654
C16	C20	1.503725
C16	C19	1.387306
C17	C18	1.392390
C17	H32	1.082283
C18	C21	1.394021
C19	C21	1.385201
C19	H33	1.082481
C21	H34	1.077608
C22	H37	1.092713
C22	H38	1.090691
C22	H36	1.085613
C23	H39	1.094138
C23	H40	1.090109
C23	H41	1.086034
C26	H43	1.102833
C27	C29	1.389522
C28	C29	1.386134
C29	H44	1.078967
C30	H45	1.090698
C30	H47	1.090532
C30	H46	1.087073
C31	H48	1.090854
C31	H50	1.089885
C31	H49	1.086776

Total SCF energy

	Value	Units
Total Energy	-1913.34237927	Eh
Nuclear Repulsion	3488.49099526	Eh
Electronic Energy	-5401.83337454	Eh
One Electron Energy	-9559.01668053	Eh
Two Electron Energy	4157.18330599	Eh
Potential Energy	-3819.80187628	Eh
Kinetic Energy	1906.45949701	Eh
Virial Ratio	2.00361030
Dispersion correction	-0.030259326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.41115	-3.89495	0.51620
y	7.90476	-7.93604	-0.03128
z	12.22083	-11.77179	0.44904
μ [Debye]			1.74085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.34237927	Eh
Final Single Point Energy	-1913.3726386
Nuclear Repulsion	3488.49099526	Eh
Dispersion correction	-0.030259326	Eh

Report data

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