bensulfuron_CONF519_gas

Title:	bensulfuron_CONF519_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427476
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_CONF519_gas
S	1.520935	-0.889172	0.133441
O	2.290010	-1.941335	0.747816
O	1.852529	0.504633	0.362093
O	2.706452	2.791327	-2.133165
O	0.885423	1.540664	-2.406946
O	-0.484138	-3.176923	0.178178
O	-2.234015	2.553141	2.060032
O	-5.802467	-0.206023	3.171196
N	-0.082847	-0.973061	0.608364
N	-2.096305	-1.965876	1.194440
N	-2.136281	0.315249	1.634341
N	-3.947576	-1.091697	2.184629
C	1.430978	-1.199468	-1.640152
C	2.732599	-0.800506	-2.264512
C	3.055198	0.528436	-2.572993
C	3.683790	-1.791138	-2.476580
C	4.305389	0.818116	-3.113622
C	4.920211	-1.494959	-3.024918
C	5.229069	-0.185497	-3.350661
C	2.083663	1.639514	-2.356432
C	-0.835598	-2.114218	0.623389
C	-2.742666	-0.859827	1.692833
C	-2.800408	1.362397	2.110152
C	-4.595365	-0.039383	2.661483
C	-4.068809	1.248143	2.654500
C	1.887575	3.928671	-1.911452
C	-0.938126	2.671739	1.486270
C	-6.354945	-1.512733	3.191002
H	0.585193	-0.639231	-2.027429
H	1.241204	-2.266787	-1.747732
H	3.448040	-2.811704	-2.204034
H	-0.519012	-0.109261	0.947581
H	4.563169	1.839038	-3.355927
H	5.640727	-2.284802	-3.189296
H	6.190801	0.059512	-3.780607
H	-2.633385	-2.819300	1.226226
H	-4.610222	2.096426	3.043694
H	1.242632	4.138800	-2.765379
H	1.265230	3.800632	-1.025144
H	2.568440	4.761029	-1.756143
H	-0.688244	3.727394	1.549101
H	-0.191325	2.097288	2.035674
H	-0.922345	2.360879	0.440134
H	-7.334671	-1.409245	3.649549
H	-6.464861	-1.921082	2.186125
H	-5.747948	-2.199938	3.780850

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	1.802778
S1	N9	1.674726
S1	O3	1.450837
S1	O2	1.440826
O4	C26	1.418897
O4	C20	1.328302
O5	C20	1.203371
O6	C21	1.204607
O7	C27	1.422180
O7	C23	1.319539
O8	C28	1.418843
O8	C24	1.320860
N9	C21	1.367150
N9	H32	1.025407
N10	C21	1.391936
N10	C22	1.374599
N10	H36	1.008860
N11	C23	1.328149
N11	C22	1.323604
N12	C24	1.324532
N12	C22	1.321906
C13	C14	1.497736
C13	H30	1.089384
C13	H29	1.085910
C14	C15	1.401898
C14	C16	1.389636
C15	C20	1.491735
C15	C17	1.392541
C16	C18	1.384606
C16	H31	1.082319
C17	C19	1.384417
C17	H33	1.080483
C18	C19	1.384266
C18	H34	1.081673
C19	H35	1.081578
C23	C25	1.384995
C24	C25	1.391055
C25	H37	1.078974
C26	H38	1.090549
C26	H39	1.090527
C26	H40	1.086516
C27	H43	1.091459
C27	H42	1.090665
C27	H41	1.086644
C28	H46	1.090237
C28	H45	1.090233
C28	H44	1.086664

Total SCF energy

	Value	Units
Total Energy	-1764.50648028	Eh
Nuclear Repulsion	2927.80377145	Eh
Electronic Energy	-4692.31025172	Eh
One Electron Energy	-8238.80892922	Eh
Two Electron Energy	3546.49867749	Eh
Potential Energy	-3522.69962599	Eh
Kinetic Energy	1758.19314572	Eh
Virial Ratio	2.00359081
Dispersion correction	-0.024492712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.40604	1.39719	-1.00885
y	8.45637	-7.42212	1.03425
z	-3.25126	2.86613	-0.38513
μ [Debye]			3.80063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50648028	Eh
Final Single Point Energy	-1764.53097299
Nuclear Repulsion	2927.80377145	Eh
Dispersion correction	-0.024492712	Eh

Report data

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