amidosulfuron_CONF154_gas

Title:	amidosulfuron_CONF154_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429024
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H15N5O7S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
amidosulfuron_CONF154_gas
S	2.432320	0.632327	1.859413
S	2.300693	-0.617689	-0.765258
O	2.753250	1.951116	2.352135
O	1.085499	0.112808	1.933682
O	2.268238	-1.851622	-0.017226
O	3.031153	-0.498057	-1.993173
O	1.004063	1.804071	-1.935712
O	-5.504221	0.720494	-0.385613
O	-2.472474	-2.504948	1.018197
N	2.888171	0.600941	0.231488
N	0.705492	-0.252744	-0.992314
N	-1.093025	1.146128	-1.426282
N	-3.296083	0.932316	-0.913477
N	-1.764614	-0.720792	-0.215841
C	3.876242	1.545389	-0.297489
C	3.537610	-0.528691	2.633994
C	0.278099	0.958250	-1.481553
C	-2.087100	0.409042	-0.822378
C	-4.271199	0.250624	-0.330227
C	-2.749615	-1.386028	0.378949
C	-4.062128	-0.943158	0.350780
C	-5.731265	1.948367	-1.059482
C	-1.116146	-2.924361	1.108616
H	4.853796	1.079769	-0.409482
H	3.949942	2.381689	0.389722
H	3.540223	1.927883	-1.255472
H	3.385011	-1.516164	2.209199
H	4.563230	-0.198845	2.485863
H	3.305936	-0.534235	3.697894
H	-1.401256	2.020487	-1.824443
H	-4.863187	-1.482664	0.831837
H	-6.798290	2.135702	-0.974745
H	-5.180255	2.769531	-0.600340
H	-5.454646	1.889663	-2.112427
H	-1.130908	-3.829446	1.709488
H	-0.696680	-3.157015	0.128660
H	-0.491015	-2.175793	1.596550
H	0.013063	-0.818742	-0.482529

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	C16	1.780338
S1	N10	1.690836
S1	O4	1.445456
S1	O3	1.443944
S2	N10	1.680384
S2	N11	1.652091
S2	O5	1.443328
S2	O6	1.433757
O7	C17	1.203618
O8	C22	1.418915
O8	C19	1.320677
O9	C23	1.422571
O9	C20	1.318115
N10	C15	1.465634
N11	C17	1.374237
N11	H38	1.029414
N12	C17	1.385039
N12	C18	1.377019
N12	H30	1.008981
N13	C19	1.325042
N13	C18	1.320513
N14	C20	1.329113
N14	C18	1.322274
C15	H24	1.088557
C15	H25	1.084937
C15	H26	1.084870
C16	H29	1.088847
C16	H28	1.087491
C16	H27	1.085744
C19	C21	1.390179
C20	C21	1.385503
C21	H31	1.078971
C22	H33	1.090291
C22	H34	1.090256
C22	H32	1.086654
C23	H36	1.091051
C23	H37	1.090515
C23	H35	1.086482

Total SCF energy

	Value	Units
Total Energy	-1948.87151056	Eh
Nuclear Repulsion	2601.43358747	Eh
Electronic Energy	-4550.30509803	Eh
One Electron Energy	-7850.78751199	Eh
Two Electron Energy	3300.48241396	Eh
Potential Energy	-3891.40207129	Eh
Kinetic Energy	1942.53056074	Eh
Virial Ratio	2.00326427
Dispersion correction	-0.021789834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.37780	1.69447	-0.68333
y	-0.01406	-0.26388	-0.27794
z	4.43146	-3.76181	0.66964
μ [Debye]			2.53240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1948.87151056	Eh
Final Single Point Energy	-1948.89330039
Nuclear Repulsion	2601.43358747	Eh
Dispersion correction	-0.021789834	Eh

Report data

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