bensulfuron_CONF473_water

Title:	bensulfuron_CONF473_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427391
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_CONF473_water
S	1.287187	-2.694392	-0.537547
O	0.215677	-3.290166	-1.314551
O	2.235144	-3.551186	0.144421
O	2.902725	1.081484	-0.430422
O	1.024289	2.027135	0.310125
O	2.216474	-1.264993	1.976145
O	-3.269233	0.055480	-0.669023
O	-2.842905	3.108261	2.801440
N	0.487028	-1.732356	0.561716
N	0.234624	-0.230772	2.306604
N	-1.558425	-0.139620	0.834807
N	-1.312647	1.422145	2.583685
C	2.196323	-1.530881	-1.568961
C	1.262184	-0.548625	-2.207196
C	0.935395	0.700549	-1.657618
C	0.596856	-0.959659	-3.360287
C	-0.070988	1.469883	-2.240325
C	-0.371804	-0.169676	-3.957296
C	-0.720904	1.043673	-3.384914
C	1.604675	1.324617	-0.482171
C	1.067986	-1.092220	1.626421
C	-0.930429	0.376088	1.876928
C	-2.632803	0.508665	0.398028
C	-2.400209	2.044834	2.151725
C	-3.113356	1.642566	1.027559
C	3.646615	1.652537	0.650869
C	-2.788667	-1.125505	-1.306762
C	-2.128130	3.573063	3.943808
H	2.688307	-2.158345	-2.315333
H	2.971415	-1.100245	-0.941198
H	0.843599	-1.916896	-3.799765
H	-0.475656	-1.439067	0.327312
H	-0.333097	2.423149	-1.802288
H	-0.864849	-0.512257	-4.856687
H	-1.490348	1.660226	-3.828526
H	0.679551	0.226808	3.091749
H	-3.988451	2.170916	0.679193
H	4.665325	1.299722	0.524814
H	3.632518	2.740588	0.603478
H	3.268574	1.324236	1.617675
H	-2.867234	-1.993900	-0.652176
H	-3.428105	-1.275944	-2.171844
H	-1.760924	-1.012141	-1.649118
H	-2.121932	2.833576	4.743794
H	-1.103148	3.845538	3.695355
H	-2.660774	4.457916	4.280750

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	1.801139
S1	N9	1.665577
S1	O2	1.451487
S1	O3	1.448378
O4	C26	1.431316
O4	C20	1.321637
O5	C20	1.207523
O6	C21	1.212923
O7	C27	1.425616
O7	C23	1.322504
O8	C28	1.425464
O8	C24	1.322492
N9	C21	1.371453
N9	H32	1.033307
N10	C22	1.382118
N10	C21	1.378127
N10	H36	1.011826
N11	C23	1.328660
N11	C22	1.321495
N12	C24	1.325565
N12	C22	1.319027
C13	C14	1.498261
C13	H29	1.092168
C13	H30	1.086417
C14	C15	1.403304
C14	C16	1.393280
C15	C20	1.489655
C15	C17	1.394356
C16	C18	1.385206
C16	H31	1.081816
C17	C19	1.383521
C17	H33	1.081339
C18	C19	1.386257
C18	H34	1.081369
C19	H35	1.081191
C23	C25	1.383102
C24	C25	1.390736
C25	H37	1.079955
C26	H39	1.089174
C26	H40	1.088766
C26	H38	1.085421
C27	H41	1.090305
C27	H43	1.089181
C27	H42	1.086223
C28	H44	1.089430
C28	H45	1.089293
C28	H46	1.086372

Solvation input


CPCM Dielectric	-0.04941337Eh
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	-1764.52783277	Eh
Nuclear Repulsion	3176.97014286	Eh
Electronic Energy	-4941.49797563	Eh
One Electron Energy	-8737.61421443	Eh
Two Electron Energy	3796.11623881	Eh
Potential Energy	-3522.65647883	Eh
Kinetic Energy	1758.12864606	Eh
Virial Ratio	2.00363977
Dispersion correction	-0.033114228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.30777	1.31867	-0.98910
y	11.17752	-8.42699	2.75053
z	-2.68377	1.45277	-1.23100
μ [Debye]			8.06160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.52783277	Eh
Final Single Point Energy	-1764.56094699
CPCM Dielectric	-0.04941337	Eh
Nuclear Repulsion	3176.97014286	Eh
Dispersion correction	-0.033114228	Eh

Report data

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