bensulfuron_CONF528_gas

Title:	bensulfuron_CONF528_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427467
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
bensulfuron_CONF528_gas
S	1.359738	-0.557685	0.120259
O	2.116468	-1.417495	0.996147
O	1.522306	0.883228	0.173729
O	3.037358	2.723378	-2.411404
O	1.305247	1.433237	-2.955909
O	-0.395908	-3.032200	0.204829
O	-2.718737	2.552191	1.938212
O	-5.888294	-0.552873	3.309418
N	-0.286757	-0.761911	0.377552
N	-2.148567	-1.943442	1.116501
N	-2.413608	0.331807	1.511461
N	-4.017705	-1.251583	2.208634
C	1.577619	-1.122979	-1.573394
C	2.989543	-0.835154	-1.985286
C	3.413908	0.422746	-2.432962
C	3.929550	-1.847264	-1.831145
C	4.757657	0.620842	-2.740087
C	5.260863	-1.646105	-2.153188
C	5.675199	-0.408011	-2.614372
C	2.454427	1.548806	-2.621245
C	-0.882677	-1.983558	0.543968
C	-2.881533	-0.900297	1.631578
C	-3.150507	1.308742	2.029229
C	-4.743209	-0.266779	2.716593
C	-4.359458	1.068824	2.661035
C	2.219470	3.875206	-2.552477
C	-1.480208	2.802504	1.286912
C	-6.288228	-1.911781	3.390599
H	0.836998	-0.616059	-2.185440
H	1.373324	-2.193167	-1.562530
H	3.608678	-2.807746	-1.449055
H	-0.806975	0.064246	0.690803
H	5.092986	1.588241	-3.085919
H	5.972144	-2.452407	-2.034788
H	6.712671	-0.237639	-2.868588
H	-2.576382	-2.851027	1.222651
H	-4.959230	1.860888	3.081876
H	1.390197	3.858531	-1.845030
H	2.861761	4.724941	-2.337579
H	1.818294	3.967078	-3.562297
H	-1.329890	3.876714	1.348711
H	-0.646758	2.297413	1.776417
H	-1.505546	2.504914	0.237567
H	-7.240250	-1.905720	3.914593
H	-6.418947	-2.355340	2.403265
H	-5.569540	-2.512129	3.949079

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	C13	1.798747
S1	N9	1.678944
S1	O3	1.451040
S1	O2	1.441906
O4	C26	1.419701
O4	C20	1.327954
O5	C20	1.202485
O6	C21	1.204828
O7	C27	1.421549
O7	C23	1.319422
O8	C28	1.418862
O8	C24	1.320799
N9	C21	1.369393
N9	H32	1.025324
N10	C21	1.389921
N10	C22	1.375025
N10	H36	1.008962
N11	C23	1.328723
N11	C22	1.323428
N12	C24	1.324469
N12	C22	1.321848
C13	C14	1.498675
C13	H30	1.089567
C13	H29	1.086318
C14	C15	1.401004
C14	C16	1.389870
C15	C20	1.491330
C15	C17	1.392562
C16	C18	1.384403
C16	H31	1.082348
C17	C19	1.384278
C17	H33	1.080697
C18	C19	1.384645
C18	H34	1.081694
C19	H35	1.081666
C23	C25	1.385028
C24	C25	1.390750
C25	H37	1.078981
C26	H40	1.090467
C26	H38	1.090162
C26	H39	1.086632
C27	H43	1.091021
C27	H42	1.090583
C27	H41	1.086435
C28	H46	1.090335
C28	H45	1.090257
C28	H44	1.086716

Total SCF energy

	Value	Units
Total Energy	-1764.50702282	Eh
Nuclear Repulsion	2904.16622756	Eh
Electronic Energy	-4668.67325038	Eh
One Electron Energy	-8191.63562043	Eh
Two Electron Energy	3522.96237005	Eh
Potential Energy	-3522.70036738	Eh
Kinetic Energy	1758.19334456	Eh
Virial Ratio	2.00359100
Dispersion correction	-0.023813975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.55547	0.60483	-0.95064
y	6.90698	-6.20257	0.70441
z	-2.93286	2.72090	-0.21196
μ [Debye]			3.05527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50702282	Eh
Final Single Point Energy	-1764.5308368
Nuclear Repulsion	2904.16622756	Eh
Dispersion correction	-0.023813975	Eh

Report data

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