foramsulfuron_CONF152_gas

Title:	foramsulfuron_CONF152_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428093
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_CONF152_gas
S	-0.891852	1.243604	-1.297062
O	-1.475711	1.212356	-2.613617
O	-0.390033	2.480288	-0.730927
O	0.321001	0.867321	1.895137
O	-0.645609	-1.636586	-2.033058
O	-6.419821	-2.089366	1.354849
O	5.734231	-3.094063	-0.289481
O	4.365330	1.282122	0.438279
N	0.415760	0.214763	-1.231209
N	-0.950991	2.688432	2.347933
N	-5.055957	-1.525519	-0.400404
N	1.508815	-1.829314	-1.402931
N	3.616485	-2.459093	-0.848249
N	2.923697	-0.233076	-0.477736
C	-2.052007	0.536288	-0.153177
C	-1.924007	0.771049	1.211112
C	-3.094598	-0.208210	-0.667930
C	-4.044343	-0.763743	0.185366
C	-2.887904	0.223541	2.045234
C	-0.736070	1.463640	1.819815
C	-3.938111	-0.536170	1.556543
C	-2.048299	3.538648	1.945856
C	0.162141	3.373390	2.963882
C	0.341935	-1.106015	-1.589296
C	2.732905	-1.476293	-0.883811
C	-6.131056	-2.119424	0.186914
C	4.806949	-2.154101	-0.355196
C	4.122474	0.056801	0.017265
C	5.136229	-0.884668	0.103896
C	5.405527	-4.398742	-0.737768
C	3.311269	2.237167	0.409120
H	-3.158833	-0.360629	-1.737480
H	-2.818356	0.389569	3.112657
H	-4.662302	-0.946991	2.240619
H	-4.971653	-1.663662	-1.394677
H	-1.724501	4.269101	1.200618
H	-2.440212	4.074683	2.810962
H	-2.859707	2.959828	1.515588
H	0.734138	3.947963	2.229330
H	-0.214534	4.063342	3.718773
H	0.828750	2.663292	3.443913
H	1.433736	-2.797560	-1.675560
H	-6.735240	-2.654874	-0.564372
H	6.109151	-0.649116	0.506457
H	6.302734	-4.994043	-0.590279
H	5.132229	-4.408361	-1.793152
H	4.585297	-4.829631	-0.162994
H	3.738692	3.152698	0.809630
H	2.469560	1.925863	1.027847
H	2.960350	2.424844	-0.606753
H	1.257294	0.534618	-0.738837

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	1.776156
S1	N9	1.665143
S1	O3	1.449730
S1	O2	1.440550
O4	C20	1.216005
O5	C24	1.205684
O6	C26	1.203479
O7	C30	1.418166
O7	C27	1.322006
O8	C31	1.422676
O8	C28	1.318197
N9	C24	1.370449
N9	H51	1.026117
N10	C22	1.445205
N10	C23	1.444861
N10	C20	1.351005
N11	C18	1.395275
N11	C26	1.361434
N11	H35	1.007358
N12	C24	1.385461
N12	C25	1.375684
N12	H42	1.008694
N13	C27	1.324132
N13	C25	1.322072
N14	C28	1.328955
N14	C25	1.321699
C15	C16	1.390245
C15	C17	1.380668
C16	C20	1.503794
C16	C19	1.387307
C17	C18	1.392389
C17	H32	1.082264
C18	C21	1.393987
C19	C21	1.385249
C19	H33	1.082494
C21	H34	1.077584
C22	H36	1.092605
C22	H37	1.090568
C22	H38	1.085609
C23	H39	1.094021
C23	H40	1.089852
C23	H41	1.085834
C26	H43	1.102804
C27	C29	1.389479
C28	C29	1.386206
C29	H44	1.078943
C30	H47	1.090325
C30	H46	1.090238
C30	H45	1.086792
C31	H50	1.091038
C31	H49	1.090049
C31	H48	1.086874

Total SCF energy

	Value	Units
Total Energy	-1913.34238608	Eh
Nuclear Repulsion	3487.43951298	Eh
Electronic Energy	-5400.78189906	Eh
One Electron Energy	-9556.90970452	Eh
Two Electron Energy	4156.12780546	Eh
Potential Energy	-3819.80079781	Eh
Kinetic Energy	1906.45841173	Eh
Virial Ratio	2.00361087
Dispersion correction	-0.030240084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.59033	-4.06724	0.52310
y	7.84675	-7.88281	-0.03606
z	12.15661	-11.72073	0.43588
μ [Debye]			1.73313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.34238608	Eh
Final Single Point Energy	-1913.37262617
Nuclear Repulsion	3487.43951298	Eh
Dispersion correction	-0.030240084	Eh

Report data

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