bensulfuron_CONF465_water

Title:	bensulfuron_CONF465_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427398
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_CONF465_water
S	1.216368	-2.770941	-0.524302
O	0.183490	-3.426616	-1.308560
O	2.251875	-3.575453	0.091357
O	3.485224	0.876370	-0.590044
O	2.175884	2.064674	0.766219
O	2.142172	-1.096629	1.766951
O	-3.641285	-0.620334	-0.573520
O	-2.919267	3.298921	1.803262
N	0.353525	-1.945306	0.642717
N	0.138496	-0.081590	2.014554
N	-1.773312	-0.394282	0.728468
N	-1.399847	1.596513	1.938315
C	2.006486	-1.474789	-1.510105
C	1.079093	-0.316907	-1.733385
C	1.178764	0.910326	-1.055775
C	-0.003626	-0.516978	-2.587292
C	0.169505	1.861827	-1.206056
C	-0.985445	0.446529	-2.750259
C	-0.908229	1.636180	-2.043632
C	2.313748	1.330730	-0.182776
C	0.961929	-1.047346	1.487426
C	-1.067644	0.389244	1.525165
C	-2.906341	0.108650	0.248221
C	-2.535322	2.081894	1.455881
C	-3.353723	1.374203	0.584542
C	4.629863	1.200364	0.206008
C	-3.207305	-1.935279	-0.913041
C	-2.063587	4.084215	2.630879
H	2.268049	-1.973787	-2.446018
H	2.930398	-1.225755	-0.999642
H	-0.081675	-1.445316	-3.137188
H	-0.631158	-1.736635	0.411614
H	0.243334	2.801765	-0.676794
H	-1.810762	0.262295	-3.424481
H	-1.673984	2.391407	-2.152549
H	0.623504	0.574465	2.612382
H	-4.272883	1.784303	0.192709
H	5.470561	0.707117	-0.272225
H	4.804748	2.275459	0.226093
H	4.522310	0.827165	1.224092
H	-2.265394	-1.919235	-1.461094
H	-3.110572	-2.569623	-0.032090
H	-3.980189	-2.342097	-1.558763
H	-1.927341	3.635135	3.613869
H	-1.089736	4.240675	2.167636
H	-2.563354	5.042360	2.742445

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	1.810001
S1	N9	1.669762
S1	O2	1.453206
S1	O3	1.448637
O4	C26	1.431387
O4	C20	1.320858
O5	C20	1.207589
O6	C21	1.213893
O7	C27	1.425726
O7	C23	1.321673
O8	C28	1.426122
O8	C24	1.322589
N9	C21	1.374780
N9	H32	1.032740
N10	C22	1.384182
N10	C21	1.374260
N10	H36	1.011454
N11	C23	1.329411
N11	C22	1.321592
N12	C24	1.325760
N12	C22	1.318541
C13	C14	1.500201
C13	H29	1.092404
C13	H30	1.084529
C14	C15	1.405415
C14	C16	1.393365
C15	C20	1.492332
C15	C17	1.395185
C16	C18	1.385234
C16	H31	1.081799
C17	C19	1.383460
C17	H33	1.081227
C18	C19	1.385840
C18	H34	1.081511
C19	H35	1.081023
C23	C25	1.383794
C24	C25	1.389186
C25	H37	1.080079
C26	H40	1.089651
C26	H39	1.089412
C26	H38	1.085713
C27	H42	1.089874
C27	H41	1.089870
C27	H43	1.086189
C28	H45	1.089706
C28	H44	1.089268
C28	H46	1.086396

Solvation input


CPCM Dielectric	-0.04868976Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1764.52663496	Eh
Nuclear Repulsion	3204.63520435	Eh
Electronic Energy	-4969.16183931	Eh
One Electron Energy	-8792.46792094	Eh
Two Electron Energy	3823.30608163	Eh
Potential Energy	-3522.64997526	Eh
Kinetic Energy	1758.12334030	Eh
Virial Ratio	2.00364212
Dispersion correction	-0.034681116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.43912	0.78278	-1.65634
y	10.95480	-8.21290	2.74190
z	-3.36952	1.93575	-1.43377
μ [Debye]			8.92064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.52663496	Eh
Final Single Point Energy	-1764.56131608
CPCM Dielectric	-0.04868976	Eh
Nuclear Repulsion	3204.63520435	Eh
Dispersion correction	-0.034681116	Eh

Report data

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