foramsulfuron_CONF154_gas

Title:	foramsulfuron_CONF154_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428091
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_CONF154_gas
S	-0.896210	1.241983	-1.303600
O	-1.482164	1.208467	-2.619190
O	-0.397343	2.480409	-0.738691
O	0.323970	0.871067	1.882751
O	-0.644325	-1.637050	-2.039398
O	-6.416729	-2.094178	1.360289
O	5.731654	-3.090335	-0.278496
O	4.362970	1.288160	0.432853
N	0.414380	0.216675	-1.240036
N	-0.954456	2.684537	2.348823
N	-5.062573	-1.521371	-0.399494
N	1.511497	-1.825479	-1.412836
N	3.616257	-2.455712	-0.847555
N	2.924049	-0.227839	-0.486596
C	-2.053144	0.533057	-0.157314
C	-1.923558	0.769102	1.206640
C	-3.097361	-0.210442	-0.669987
C	-4.047611	-0.763053	0.184806
C	-2.886913	0.223214	2.042355
C	-0.735923	1.463150	1.813856
C	-3.939018	-0.535197	1.555694
C	-2.054690	3.533255	1.951105
C	0.157173	3.370550	2.966406
C	0.342969	-1.104445	-1.597571
C	2.733864	-1.471914	-0.889933
C	-6.134324	-2.118548	0.190667
C	4.804959	-2.150198	-0.350758
C	4.121032	0.062322	0.012807
C	5.133896	-0.879460	0.105056
C	5.402424	-4.398142	-0.717027
C	3.307772	2.241985	0.404988
H	-3.162887	-0.364019	-1.739286
H	-2.815823	0.390320	3.109525
H	-4.662973	-0.944138	2.241140
H	-4.983546	-1.654252	-1.394927
H	-2.867627	2.953296	1.525303
H	-1.735400	4.263696	1.203919
H	-2.442944	4.069247	2.817853
H	0.726021	3.951121	2.234102
H	-0.221099	4.055159	3.725408
H	0.827175	2.660523	3.441899
H	1.436915	-2.794143	-1.684093
H	-6.744860	-2.646740	-0.560617
H	6.105511	-0.643990	0.510880
H	5.125330	-4.415569	-1.771368
H	4.584484	-4.825550	-0.136102
H	6.300550	-4.991797	-0.568362
H	2.958664	2.432891	-0.610950
H	3.733303	3.156552	0.809769
H	2.465284	1.927355	1.020964
H	1.255946	0.539359	-0.749826

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	1.776244
S1	N9	1.665216
S1	O3	1.449720
S1	O2	1.440570
O4	C20	1.216011
O5	C24	1.205665
O6	C26	1.203479
O7	C30	1.418119
O7	C27	1.322060
O8	C31	1.422674
O8	C28	1.318200
N9	C24	1.370507
N9	H51	1.025994
N10	C22	1.445343
N10	C23	1.444902
N10	C20	1.351197
N11	C18	1.395206
N11	C26	1.361455
N11	H35	1.007368
N12	C24	1.385451
N12	C25	1.375724
N12	H42	1.008689
N13	C27	1.324069
N13	C25	1.322222
N14	C28	1.329047
N14	C25	1.321580
C15	C16	1.390281
C15	C17	1.380584
C16	C20	1.503626
C16	C19	1.387251
C17	C18	1.392489
C17	H32	1.082257
C18	C21	1.393931
C19	C21	1.385262
C19	H33	1.082511
C21	H34	1.077581
C22	H37	1.092601
C22	H38	1.090541
C22	H36	1.085600
C23	H39	1.094038
C23	H40	1.089891
C23	H41	1.085880
C26	H43	1.102800
C27	C29	1.389511
C28	C29	1.386130
C29	H44	1.078969
C30	H46	1.090494
C30	H45	1.090284
C30	H47	1.086811
C31	H48	1.091078
C31	H50	1.090048
C31	H49	1.086903

Total SCF energy

	Value	Units
Total Energy	-1913.34238387	Eh
Nuclear Repulsion	3487.17384854	Eh
Electronic Energy	-5400.51623241	Eh
One Electron Energy	-9556.38322244	Eh
Two Electron Energy	4155.86699003	Eh
Potential Energy	-3819.79937458	Eh
Kinetic Energy	1906.45699071	Eh
Virial Ratio	2.00361162
Dispersion correction	-0.030221164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.54869	-4.03970	0.50899
y	7.84802	-7.87848	-0.03046
z	12.26220	-11.81162	0.45058
μ [Debye]			1.72958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.34238387	Eh
Final Single Point Energy	-1913.37260504
Nuclear Repulsion	3487.17384854	Eh
Dispersion correction	-0.030221164	Eh

Report data

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