bensulfuron_CONF476_water

Title:	bensulfuron_CONF476_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427388
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_CONF476_water
S	1.314149	-2.685745	-0.545494
O	0.237665	-3.273622	-1.321000
O	2.267664	-3.545079	0.125487
O	2.697460	1.068791	-0.317274
O	0.777462	2.103857	0.132879
O	2.237904	-1.355161	2.033599
O	-3.180540	0.165007	-0.669495
O	-2.785549	3.070300	2.929693
N	0.526011	-1.727923	0.565146
N	0.296847	-0.240377	2.323669
N	-1.486811	-0.097445	0.843323
N	-1.254000	1.394914	2.654125
C	2.217554	-1.516855	-1.571129
C	1.281626	-0.572109	-2.263729
C	0.881328	0.677689	-1.763047
C	0.705501	-1.025807	-3.448739
C	-0.089469	1.412234	-2.444845
C	-0.232471	-0.273924	-4.135639
C	-0.639954	0.948722	-3.626131
C	1.426241	1.345343	-0.546791
C	1.109272	-1.128775	1.653425
C	-0.867840	0.377087	1.910061
C	-2.554218	0.571825	0.421756
C	-2.337692	2.035582	2.238746
C	-3.039192	1.680618	1.091943
C	3.333103	1.714259	0.790680
C	-2.707942	-0.999687	-1.342897
C	-2.087322	3.474902	4.105293
H	2.745498	-2.143895	-2.292885
H	2.964834	-1.053889	-0.933159
H	1.005998	-1.986144	-3.846153
H	-0.421631	-1.394192	0.319769
H	-0.402750	2.370529	-2.054590
H	-0.650774	-0.649926	-5.059171
H	-1.379134	1.542747	-4.145333
H	0.734566	0.181923	3.132389
H	-3.910427	2.223344	0.756229
H	2.832477	1.496214	1.731666
H	4.343026	1.319937	0.820842
H	3.369947	2.791955	0.641514
H	-3.356872	-1.125961	-2.204733
H	-1.683223	-0.878269	-1.692277
H	-2.781116	-1.885045	-0.711016
H	-2.636172	4.329395	4.490903
H	-2.075968	2.688090	4.858580
H	-1.064687	3.777194	3.882644

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	1.798436
S1	N9	1.664964
S1	O2	1.451147
S1	O3	1.448400
O4	C26	1.431165
O4	C20	1.321044
O5	C20	1.207563
O6	C21	1.212268
O7	C27	1.425949
O7	C23	1.322350
O8	C28	1.425924
O8	C24	1.322356
N9	C21	1.372415
N9	H32	1.034220
N10	C22	1.381604
N10	C21	1.377865
N10	H36	1.011911
N11	C23	1.328533
N11	C22	1.321452
N12	C24	1.325663
N12	C22	1.318606
C13	C14	1.499400
C13	H29	1.092170
C13	H30	1.086172
C14	C15	1.404605
C14	C16	1.393560
C15	C20	1.490628
C15	C17	1.395296
C16	C18	1.384540
C16	H31	1.081889
C17	C19	1.383226
C17	H33	1.081098
C18	C19	1.385823
C18	H34	1.081326
C19	H35	1.081121
C23	C25	1.383392
C24	C25	1.390417
C25	H37	1.079956
C26	H40	1.088594
C26	H38	1.087945
C26	H39	1.084594
C27	H43	1.090177
C27	H42	1.089430
C27	H41	1.086194
C28	H46	1.089374
C28	H45	1.089332
C28	H44	1.086319

Solvation input


CPCM Dielectric	-0.05069273Eh
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	-1764.52865072	Eh
Nuclear Repulsion	3178.84331289	Eh
Electronic Energy	-4943.37196361	Eh
One Electron Energy	-8741.29839358	Eh
Two Electron Energy	3797.92642997	Eh
Potential Energy	-3522.66187653	Eh
Kinetic Energy	1758.13322581	Eh
Virial Ratio	2.00363762
Dispersion correction	-0.033217456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.46943	1.54366	-0.92578
y	11.23698	-8.46973	2.76725
z	-2.44024	1.28524	-1.15500
μ [Debye]			7.97685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.52865072	Eh
Final Single Point Energy	-1764.56186818
CPCM Dielectric	-0.05069273	Eh
Nuclear Repulsion	3178.84331289	Eh
Dispersion correction	-0.033217456	Eh

Report data

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