bensulfuron_CONF518_water

Title:	bensulfuron_CONF518_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427374
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_CONF518_water
S	1.848544	-2.448781	0.698628
O	2.213279	-3.729692	0.129198
O	1.937878	-2.250131	2.134364
O	0.169962	1.929529	-1.769701
O	0.942315	-0.135156	-2.039617
O	0.027628	-3.171859	-1.659741
O	-1.364249	1.419086	2.360708
O	-4.101093	2.090628	-1.328910
N	0.258010	-2.102761	0.350638
N	-1.547802	-1.681432	-1.043181
N	-1.470013	-0.153380	0.704636
N	-2.860176	0.178063	-1.171254
C	2.807118	-1.168780	-0.128532
C	2.513243	0.192869	0.429800
C	1.604881	1.124013	-0.108760
C	3.201306	0.531799	1.592998
C	1.404316	2.338453	0.553575
C	2.999914	1.742183	2.233352
C	2.085105	2.645270	1.717459
C	0.885379	0.885273	-1.390787
C	-0.367031	-2.368078	-0.845646
C	-1.969776	-0.498271	-0.470506
C	-1.853693	1.019753	1.200544
C	-3.235821	1.344650	-0.663907
C	-2.754187	1.838904	0.542727
C	-0.480436	1.871030	-3.042006
C	-0.464913	0.565118	3.065062
C	-4.579097	1.635974	-2.593725
H	2.638419	-1.280760	-1.195088
H	3.842200	-1.449675	0.079856
H	3.921182	-0.165752	1.999533
H	-0.186839	-1.378600	0.935111
H	0.706733	3.062707	0.160403
H	3.552955	1.973925	3.133302
H	1.907574	3.591175	2.210009
H	-1.990800	-1.897749	-1.926897
H	-3.061473	2.794951	0.939881
H	0.250996	1.833695	-3.848887
H	-1.148808	1.015775	-3.121620
H	-1.053484	2.789877	-3.120760
H	-0.946433	-0.368695	3.355708
H	0.432703	0.349872	2.486184
H	-0.178801	1.111452	3.958796
H	-5.249385	2.413241	-2.949085
H	-3.766209	1.509436	-3.308711
H	-5.129623	0.700371	-2.505122

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	1.800406
S1	N9	1.664520
S1	O3	1.452164
S1	O2	1.448453
O4	C26	1.430105
O4	C20	1.321313
O5	C20	1.210577
O6	C21	1.210194
O7	C27	1.426247
O7	C23	1.320986
O8	C28	1.426519
O8	C24	1.321896
N9	C21	1.375560
N9	H32	1.031459
N10	C22	1.380539
N10	C21	1.380117
N10	H36	1.011926
N11	C23	1.330179
N11	C22	1.322752
N12	C24	1.326437
N12	C22	1.319579
C13	C14	1.500728
C13	H30	1.092576
C13	H29	1.085606
C14	C15	1.407905
C14	C16	1.393318
C15	C20	1.489387
C15	C17	1.397776
C16	C18	1.384067
C16	H31	1.081698
C17	C19	1.382836
C17	H33	1.079699
C18	C19	1.385131
C18	H34	1.081420
C19	H35	1.081138
C23	C25	1.383698
C24	C25	1.390045
C25	H37	1.079899
C26	H38	1.089699
C26	H39	1.088357
C26	H40	1.085756
C27	H41	1.090112
C27	H42	1.089562
C27	H43	1.085864
C28	H45	1.089956
C28	H46	1.089166
C28	H44	1.086145

Solvation input


CPCM Dielectric	-0.05608521Eh
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	-1764.52888162	Eh
Nuclear Repulsion	3210.13067333	Eh
Electronic Energy	-4974.65955494	Eh
One Electron Energy	-8803.54266886	Eh
Two Electron Energy	3828.88311392	Eh
Potential Energy	-3522.65506593	Eh
Kinetic Energy	1758.12618431	Eh
Virial Ratio	2.00364177
Dispersion correction	-0.034715836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.95328	3.54048	-1.41280
y	16.04512	-11.14305	4.90207
z	-2.35025	2.39720	0.04694
μ [Debye]			12.96778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.52888162	Eh
Final Single Point Energy	-1764.56359746
CPCM Dielectric	-0.05608521	Eh
Nuclear Repulsion	3210.13067333	Eh
Dispersion correction	-0.034715836	Eh

Report data

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