bensulfuron_CONF477_water

Title:	bensulfuron_CONF477_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427387
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_CONF477_water
S	1.318971	-2.681217	-0.545237
O	0.243556	-3.266848	-1.323682
O	2.266718	-3.542855	0.130453
O	2.709701	1.075523	-0.321635
O	0.784021	2.097152	0.137445
O	2.241102	-1.339198	2.027639
O	-3.176834	0.168915	-0.679263
O	-2.809560	3.053434	2.939362
N	0.529288	-1.719544	0.561205
N	0.293878	-0.235481	2.321525
N	-1.487595	-0.094672	0.838456
N	-1.265979	1.390219	2.656823
C	2.229090	-1.514971	-1.569171
C	1.296100	-0.570162	-2.265319
C	0.893177	0.678564	-1.764460
C	0.723812	-1.022964	-3.452582
C	-0.076780	1.413027	-2.447592
C	-0.213166	-0.271175	-4.140961
C	-0.623386	0.950515	-3.631113
C	1.435809	1.345035	-0.546702
C	1.110350	-1.119469	1.649784
C	-0.873181	0.377450	1.908951
C	-2.556062	0.572550	0.416457
C	-2.352030	2.027205	2.242119
C	-3.048085	1.675620	1.090844
C	3.344157	1.718305	0.788212
C	-2.700110	-0.993206	-1.353954
C	-2.121927	3.450825	4.123421
H	2.759025	-2.143368	-2.288244
H	2.974309	-1.052410	-0.928428
H	1.026292	-1.982649	-3.850163
H	-0.419642	-1.389181	0.315908
H	-0.392320	2.370165	-2.056104
H	-0.628637	-0.646525	-5.066090
H	-1.362218	1.544015	-4.151465
H	0.727727	0.184878	3.133251
H	-3.921310	2.215769	0.756110
H	2.854724	1.481101	1.731098
H	4.360613	1.338973	0.805958
H	3.363320	2.798533	0.652089
H	-2.778167	-1.880715	-0.725605
H	-3.343098	-1.115958	-2.220789
H	-1.672929	-0.871329	-1.695952
H	-1.098253	3.757390	3.911808
H	-2.676116	4.300947	4.511114
H	-2.114876	2.658206	4.870738

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	1.799135
S1	N9	1.665121
S1	O2	1.451020
S1	O3	1.448172
O4	C26	1.430896
O4	C20	1.321398
O5	C20	1.207711
O6	C21	1.212293
O7	C27	1.425833
O7	C23	1.322453
O8	C28	1.425747
O8	C24	1.322357
N9	C21	1.372125
N9	H32	1.034301
N10	C22	1.381278
N10	C21	1.378150
N10	H36	1.011843
N11	C23	1.328492
N11	C22	1.321500
N12	C24	1.325608
N12	C22	1.318827
C13	C14	1.499252
C13	H29	1.092145
C13	H30	1.086216
C14	C15	1.404465
C14	C16	1.393606
C15	C20	1.490492
C15	C17	1.395321
C16	C18	1.384551
C16	H31	1.081924
C17	C19	1.383263
C17	H33	1.081176
C18	C19	1.385912
C18	H34	1.081373
C19	H35	1.081148
C23	C25	1.383347
C24	C25	1.390517
C25	H37	1.079967
C26	H40	1.088939
C26	H38	1.088506
C26	H39	1.085076
C27	H41	1.090224
C27	H43	1.089457
C27	H42	1.086234
C28	H46	1.089393
C28	H44	1.089344
C28	H45	1.086342

Solvation input


CPCM Dielectric	-0.05053115Eh
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	-1764.52860496	Eh
Nuclear Repulsion	3178.00146403	Eh
Electronic Energy	-4942.53006899	Eh
One Electron Energy	-8739.63199582	Eh
Two Electron Energy	3797.10192682	Eh
Potential Energy	-3522.65817256	Eh
Kinetic Energy	1758.12956760	Eh
Virial Ratio	2.00363968
Dispersion correction	-0.033187785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.48525	1.56440	-0.92085
y	11.18608	-8.43911	2.74697
z	-2.41411	1.26553	-1.14858
μ [Debye]			7.92170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.52860496	Eh
Final Single Point Energy	-1764.56179275
CPCM Dielectric	-0.05053115	Eh
Nuclear Repulsion	3178.00146403	Eh
Dispersion correction	-0.033187785	Eh

Report data

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