bensulfuron_CONF469_water

Title:	bensulfuron_CONF469_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427395
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_CONF469_water
S	1.733636	-2.075127	-0.690526
O	1.434036	-1.701090	-2.062704
O	2.386157	-3.339614	-0.424630
O	3.249785	0.721844	-2.331738
O	1.336703	1.375418	-3.270315
O	0.896618	-2.788492	2.105635
O	-2.577310	0.922292	-1.569216
O	-3.970801	1.788861	2.769181
N	0.243110	-2.020300	0.060995
N	-1.012176	-1.591296	1.969508
N	-1.813144	-0.368388	0.159818
N	-2.505615	0.078599	2.371560
C	2.671096	-0.754269	0.099986
C	1.850880	0.497130	0.196010
C	1.482221	1.293257	-0.899645
C	1.334866	0.813867	1.450040
C	0.584165	2.342305	-0.714395
C	0.469323	1.881426	1.631509
C	0.081007	2.641750	0.540916
C	1.992431	1.117314	-2.288549
C	0.105208	-2.174248	1.421199
C	-1.807166	-0.577354	1.464819
C	-2.552403	0.647302	-0.277265
C	-3.250341	1.077997	1.918122
C	-3.311713	1.429053	0.575682
C	3.824365	0.487535	-3.619430
C	-1.871852	0.076451	-2.473859
C	-3.914848	1.473842	4.158412
H	3.587252	-0.665058	-0.482286
H	2.944808	-1.120820	1.089378
H	1.621093	0.214219	2.305482
H	-0.463800	-1.416168	-0.387800
H	0.289682	2.946717	-1.561375
H	0.098354	2.109852	2.621289
H	-0.604096	3.468971	0.663282
H	-1.084909	-1.718405	2.970885
H	-3.914595	2.251367	0.219879
H	3.262667	-0.261751	-4.175656
H	3.879631	1.407482	-4.199828
H	4.828452	0.119213	-3.433300
H	-2.262574	-0.941123	-2.455141
H	-2.032782	0.500873	-3.460789
H	-0.802656	0.062693	-2.270101
H	-2.906435	1.582667	4.556405
H	-4.570226	2.189428	4.646847
H	-4.274645	0.465265	4.358835

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	1.802334
S1	N9	1.670167
S1	O2	1.453457
S1	O3	1.447554
O4	C26	1.429403
O4	C20	1.318788
O5	C20	1.208495
O6	C21	1.213292
O7	C27	1.425306
O7	C23	1.321127
O8	C28	1.425598
O8	C24	1.322381
N9	C21	1.375817
N9	H32	1.032528
N10	C22	1.383762
N10	C21	1.374417
N10	H36	1.012029
N11	C23	1.330102
N11	C22	1.321639
N12	C24	1.326280
N12	C22	1.319198
C13	C14	1.499325
C13	H30	1.090034
C13	H29	1.089193
C14	C15	1.403634
C14	C16	1.392546
C15	C20	1.490075
C15	C17	1.393314
C16	C18	1.386282
C16	H31	1.083183
C17	C19	1.385150
C17	H33	1.081392
C18	C19	1.385018
C18	H34	1.081416
C19	H35	1.081034
C23	C25	1.383909
C24	C25	1.388939
C25	H37	1.079936
C26	H38	1.089184
C26	H39	1.089137
C26	H40	1.085586
C27	H41	1.090170
C27	H43	1.088525
C27	H42	1.086307
C28	H44	1.089559
C28	H46	1.089427
C28	H45	1.086348

Solvation input


CPCM Dielectric	-0.05223894Eh
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	-1764.52945946	Eh
Nuclear Repulsion	3173.33962878	Eh
Electronic Energy	-4937.86908823	Eh
One Electron Energy	-8729.57683581	Eh
Two Electron Energy	3791.70774758	Eh
Potential Energy	-3522.65801949	Eh
Kinetic Energy	1758.12856003	Eh
Virial Ratio	2.00364075
Dispersion correction	-0.033910306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.21878	1.03051	-1.18827
y	10.94432	-7.95912	2.98520
z	0.73295	1.16792	1.90087
μ [Debye]			9.48902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.52945946	Eh
Final Single Point Energy	-1764.56336976
CPCM Dielectric	-0.05223894	Eh
Nuclear Repulsion	3173.33962878	Eh
Dispersion correction	-0.033910306	Eh

Report data

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