propyrisulfuron_CONF43_gas

Title:	propyrisulfuron_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427990
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18ClN7O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
propyrisulfuron_CONF43_gas
Cl	-5.018503	-0.180494	1.386687
S	-2.057194	-1.642843	-0.001537
O	-1.820992	-2.022738	-1.375681
O	-2.913409	-2.404246	0.861676
O	-1.036283	-0.634939	2.658550
O	2.936509	-1.786473	-2.051596
O	5.591702	-0.093516	1.364688
N	-1.926661	1.044059	-0.511565
N	-0.738961	0.974199	-1.093526
N	-3.799470	1.904357	0.329635
N	-0.517618	-1.533185	0.626301
N	1.137916	-0.751317	2.055358
N	2.030303	-1.312613	-0.014367
N	3.364996	-0.431629	1.719255
C	-2.617124	0.005890	0.049925
C	-0.250060	2.098171	-1.538456
C	1.123160	2.034905	-2.135985
C	-2.681703	2.176864	-0.317157
C	2.231168	2.268022	-1.102584
C	-0.948180	3.333147	-1.432089
C	-2.161939	3.379055	-0.818713
C	-3.762233	0.593377	0.562908
C	2.240606	3.659959	-0.489349
C	-0.222828	-0.957186	1.834409
C	2.216417	-0.845076	1.209747
C	3.088570	-1.351377	-0.815478
C	4.415081	-0.489774	0.913867
C	4.345412	-0.942737	-0.399758
C	1.644024	-2.209930	-2.473005
C	5.684130	0.365088	2.704650
H	1.261354	1.054129	-2.592480
H	1.207426	2.774088	-2.936949
H	3.189958	2.077167	-1.589273
H	2.137549	1.520159	-0.312952
H	-0.498141	4.226900	-1.840865
H	-2.730460	4.290652	-0.704508
H	1.343072	3.857231	0.097931
H	3.093215	3.780155	0.178515
H	2.315018	4.434472	-1.255213
H	1.345777	-0.360683	2.962137
H	5.209148	-0.978952	-1.045543
H	1.289646	-3.065666	-1.897226
H	1.757425	-2.503595	-3.512623
H	0.905121	-1.410317	-2.402264
H	6.728200	0.627164	2.852771
H	5.398308	-0.408603	3.417553
H	5.060291	1.242760	2.875973
H	0.252750	-1.628200	-0.043998

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.689882
S2	C15	1.741979
S2	N11	1.666283
S2	O3	1.445124
S2	O4	1.434565
O5	C24	1.201982
O6	C29	1.423875
O6	C26	1.319249
O7	C30	1.419281
O7	C27	1.320870
N8	C18	1.375184
N8	C15	1.367408
N8	N9	1.324458
N9	C16	1.303956
N10	C22	1.332093
N10	C18	1.319850
N11	C24	1.370475
N11	H48	1.025571
N12	C24	1.393852
N12	C25	1.373686
N12	H40	1.008984
N13	C26	1.327859
N13	C25	1.323512
N14	C27	1.324654
N14	C25	1.322789
C15	C22	1.385484
C16	C17	1.498925
C16	C20	1.422621
C17	C19	1.532952
C17	H32	1.093177
C17	H31	1.090599
C18	C21	1.402489
C19	C23	1.521064
C19	H33	1.092049
C19	H34	1.091596
C20	C21	1.360716
C20	H35	1.080938
C21	H36	1.080402
C23	H39	1.091767
C23	H37	1.090588
C23	H38	1.089693
C26	C28	1.385446
C27	C28	1.391273
C28	H41	1.079069
C29	H44	1.091038
C29	H42	1.090591
C29	H43	1.086234
C30	H47	1.090337
C30	H46	1.090194
C30	H45	1.086603

Total SCF energy

	Value	Units
Total Energy	-2238.46802560	Eh
Nuclear Repulsion	3607.95799554	Eh
Electronic Energy	-5846.42602115	Eh
One Electron Energy	-10246.67195991	Eh
Two Electron Energy	4400.24593876	Eh
Potential Energy	-4469.95458526	Eh
Kinetic Energy	2231.48655966	Eh
Virial Ratio	2.00312862
Dispersion correction	-0.031389911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.47237	-40.24189	3.23049
y	18.31503	-16.24568	2.06935
z	-11.05297	10.08476	-0.96821
μ [Debye]			10.05720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.4680256	Eh
Final Single Point Energy	-2238.49941551
Nuclear Repulsion	3607.95799554	Eh
Dispersion correction	-0.031389911	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License