bensulfuron_CONF511_gas

Title:	bensulfuron_CONF511_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427483
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_CONF511_gas
S	1.931787	-1.316089	0.741469
O	2.315264	-2.486783	1.487722
O	2.268327	0.017422	1.206498
O	3.673907	2.430332	-0.474132
O	4.649526	0.451998	-0.807500
O	-0.144222	-3.297472	-0.273843
O	-5.914934	-0.072189	1.239508
O	-1.989228	2.347909	1.792837
N	0.263630	-1.229290	0.595022
N	-1.902958	-2.004812	0.293850
N	-3.907024	-1.042394	0.764477
N	-1.916489	0.190051	1.056851
C	2.483877	-1.519797	-0.959803
C	1.984025	-0.407901	-1.826197
C	2.515835	0.886850	-1.786973
C	0.889989	-0.658301	-2.647115
C	1.942624	1.889035	-2.563968
C	0.337676	0.338520	-3.434721
C	0.865431	1.617961	-3.391646
C	3.723461	1.200121	-0.969247
C	-0.540026	-2.251952	0.180018
C	-2.593516	-0.898465	0.729536
C	-4.598152	0.010301	1.175169
C	-2.623227	1.239658	1.462319
C	-4.005696	1.211817	1.548483
C	4.762627	2.822972	0.352108
C	-6.535401	-1.295154	0.875489
C	-0.571413	2.386883	1.684274
H	2.107128	-2.489976	-1.282130
H	3.570125	-1.569951	-0.898134
H	0.467761	-1.655504	-2.668697
H	-0.187047	-0.354714	0.881604
H	2.349256	2.890287	-2.533660
H	-0.504894	0.115072	-4.075427
H	0.442243	2.405744	-4.000261
H	-2.483055	-2.783378	0.019875
H	-4.581566	2.061554	1.881047
H	4.554359	3.846044	0.653342
H	4.830395	2.188159	1.235451
H	5.711723	2.786400	-0.183074
H	-6.206312	-2.120088	1.507823
H	-7.601312	-1.135137	1.013687
H	-6.338616	-1.555137	-0.164935
H	-0.282832	3.387417	1.993651
H	-0.089141	1.659739	2.338634
H	-0.235376	2.218171	0.660121

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	1.800174
S1	N9	1.676821
S1	O3	1.451814
S1	O2	1.440303
O4	C26	1.422023
O4	C20	1.327032
O5	C20	1.201435
O6	C21	1.206550
O7	C27	1.418849
O7	C23	1.320931
O8	C28	1.422499
O8	C24	1.318870
N9	C21	1.365258
N9	H32	1.024755
N10	C21	1.389827
N10	C22	1.375026
N10	H36	1.008831
N11	C23	1.324573
N11	C22	1.321832
N12	C24	1.328743
N12	C22	1.323015
C13	C14	1.495595
C13	H29	1.089533
C13	H30	1.089153
C14	C15	1.400264
C14	C16	1.390511
C15	C20	1.491702
C15	C17	1.391642
C16	C18	1.385289
C16	H31	1.083123
C17	C19	1.385235
C17	H33	1.081098
C18	C19	1.384684
C18	H34	1.081831
C19	H35	1.081713
C23	C25	1.390686
C24	C25	1.385431
C25	H37	1.079017
C26	H40	1.090202
C26	H39	1.089897
C26	H38	1.086643
C27	H43	1.090320
C27	H41	1.090258
C27	H42	1.086679
C28	H46	1.090997
C28	H45	1.090647
C28	H44	1.086306

Total SCF energy

	Value	Units
Total Energy	-1764.50818275	Eh
Nuclear Repulsion	3007.98620437	Eh
Electronic Energy	-4772.49438713	Eh
One Electron Energy	-8398.72700906	Eh
Two Electron Energy	3626.23262194	Eh
Potential Energy	-3522.70186393	Eh
Kinetic Energy	1758.19368118	Eh
Virial Ratio	2.00359147
Dispersion correction	-0.026278334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.51759	2.52065	-1.99694
y	10.12782	-8.47084	1.65698
z	-3.74944	2.87187	-0.87757
μ [Debye]			6.96261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50818275	Eh
Final Single Point Energy	-1764.53446109
Nuclear Repulsion	3007.98620437	Eh
Dispersion correction	-0.026278334	Eh

Report data

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