bensulfuron_CONF475_water

Title:	bensulfuron_CONF475_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427389
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_CONF475_water
S	1.319408	-2.680209	-0.558833
O	0.233364	-3.262732	-1.325841
O	2.273889	-3.549561	0.098108
O	2.597599	1.018857	-0.248603
O	0.716843	2.171152	0.044021
O	2.266670	-1.365468	2.018904
O	-3.160461	0.183490	-0.648018
O	-2.731386	3.091587	2.944712
N	0.544454	-1.722640	0.560302
N	0.339452	-0.227553	2.315865
N	-1.459834	-0.084359	0.855580
N	-1.203641	1.413764	2.658417
C	2.215568	-1.510855	-1.588123
C	1.270609	-0.576207	-2.283888
C	0.847862	0.670386	-1.790826
C	0.711399	-1.042379	-3.472325
C	-0.123311	1.388780	-2.490138
C	-0.232431	-0.309009	-4.170928
C	-0.658961	0.911441	-3.672526
C	1.361818	1.353632	-0.568760
C	1.138628	-1.128297	1.644871
C	-0.828777	0.391724	1.914148
C	-2.525529	0.590241	0.438236
C	-2.289154	2.056719	2.250684
C	-3.000169	1.702868	1.109287
C	3.206349	1.685257	0.862727
C	-2.696219	-0.984342	-1.322329
C	-2.030559	3.492199	4.120187
H	2.744643	-2.137457	-2.309487
H	2.961989	-1.041046	-0.954524
H	1.030181	-1.999621	-3.863246
H	-0.409190	-1.398395	0.329959
H	-0.453751	2.344824	-2.109193
H	-0.638769	-0.696737	-5.095062
H	-1.402357	1.492812	-4.200029
H	0.781379	0.185446	3.127031
H	-3.870980	2.249395	0.778642
H	4.183508	1.228507	0.980479
H	3.324302	2.748335	0.656573
H	2.633603	1.558090	1.779723
H	-3.340012	-1.100389	-2.189097
H	-1.668147	-0.874083	-1.664308
H	-2.784372	-1.870400	-0.693436
H	-2.024119	2.705092	4.873270
H	-1.006319	3.788853	3.897867
H	-2.574851	4.349608	4.505862

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	1.797200
S1	N9	1.664318
S1	O2	1.451594
S1	O3	1.448578
O4	C26	1.431684
O4	C20	1.319746
O5	C20	1.208235
O6	C21	1.211870
O7	C27	1.426200
O7	C23	1.322321
O8	C28	1.425970
O8	C24	1.322194
N9	C21	1.372070
N9	H32	1.033262
N10	C22	1.381897
N10	C21	1.378497
N10	H36	1.011859
N11	C23	1.328521
N11	C22	1.321156
N12	C24	1.325887
N12	C22	1.318721
C13	C14	1.500201
C13	H29	1.092207
C13	H30	1.085962
C14	C15	1.405638
C14	C16	1.393705
C15	C20	1.491449
C15	C17	1.395817
C16	C18	1.384447
C16	H31	1.082014
C17	C19	1.383045
C17	H33	1.080893
C18	C19	1.385580
C18	H34	1.081419
C19	H35	1.081152
C23	C25	1.383305
C24	C25	1.390518
C25	H37	1.079967
C26	H39	1.089287
C26	H40	1.088619
C26	H38	1.085046
C27	H43	1.090127
C27	H42	1.089054
C27	H41	1.085920
C28	H44	1.089364
C28	H45	1.089265
C28	H46	1.086347

Solvation input


CPCM Dielectric	-0.05094010Eh
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	-1764.52852459	Eh
Nuclear Repulsion	3184.57011955	Eh
Electronic Energy	-4949.09864414	Eh
One Electron Energy	-8752.70618405	Eh
Two Electron Energy	3803.60753992	Eh
Potential Energy	-3522.65883588	Eh
Kinetic Energy	1758.13031130	Eh
Virial Ratio	2.00363921
Dispersion correction	-0.033475778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.63609	1.71101	-0.92508
y	11.11687	-8.40178	2.71509
z	-2.22084	1.14536	-1.07548
μ [Debye]			7.78642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.52852459	Eh
Final Single Point Energy	-1764.56200036
CPCM Dielectric	-0.0509401	Eh
Nuclear Repulsion	3184.57011955	Eh
Dispersion correction	-0.033475778	Eh

Report data

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