bensulfuron_CONF493_water

Title:	bensulfuron_CONF493_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427385
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_CONF493_water
S	0.474175	-2.683522	-1.200690
O	-0.753878	-3.133290	-1.833556
O	1.375920	-3.655213	-0.618079
O	0.549017	2.123860	-0.610894
O	0.126990	0.989002	-2.476424
O	1.799757	-1.616304	1.359601
O	-3.854401	0.427045	-0.452552
O	-2.725406	3.099519	3.172945
N	-0.026053	-1.613436	-0.026601
N	0.101170	-0.213843	1.817963
N	-1.891126	0.085017	0.664170
N	-1.300571	1.444342	2.499050
C	1.365543	-1.659567	-2.382760
C	2.379763	-0.799809	-1.697821
C	2.108388	0.493951	-1.220839
C	3.620791	-1.367049	-1.436313
C	3.083951	1.166584	-0.485617
C	4.588934	-0.682942	-0.720375
C	4.315797	0.585436	-0.236494
C	0.829561	1.199493	-1.514217
C	0.709838	-1.190100	1.056368
C	-1.082809	0.466089	1.639404
C	-3.028403	0.759418	0.524897
C	-2.442752	2.102222	2.353035
C	-3.374970	1.801853	1.365426
C	-0.549167	2.998829	-0.879297
C	-3.465622	-0.603412	-1.359864
C	-1.784612	3.455484	4.184342
H	0.614013	-1.109261	-2.940117
H	1.839060	-2.373270	-3.059981
H	3.834688	-2.362055	-1.803947
H	-0.955308	-1.179659	-0.144659
H	2.894979	2.163568	-0.114769
H	5.550100	-1.143737	-0.537397
H	5.060773	1.129267	0.327822
H	0.664833	0.105834	2.594419
H	-4.296621	2.353372	1.253190
H	-0.657128	3.622994	0.002542
H	-0.337077	3.631002	-1.741346
H	-1.474314	2.454859	-1.059929
H	-2.556449	-0.336849	-1.901155
H	-3.333471	-1.559292	-0.853310
H	-4.281670	-0.692148	-2.070998
H	-0.831208	3.763756	3.756688
H	-2.227567	4.295480	4.711626
H	-1.618687	2.638916	4.885907

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	1.800086
S1	N9	1.665472
S1	O2	1.452902
S1	O3	1.448020
O4	C26	1.429552
O4	C20	1.322555
O5	C20	1.209857
O6	C21	1.208935
O7	C27	1.426957
O7	C23	1.322177
O8	C28	1.426439
O8	C24	1.321646
N9	C21	1.376071
N9	H32	1.032286
N10	C21	1.379703
N10	C22	1.376952
N10	H36	1.011332
N11	C23	1.329516
N11	C22	1.322752
N12	C24	1.326161
N12	C22	1.320375
C13	C14	1.495650
C13	H30	1.091888
C13	H29	1.085486
C14	C15	1.405337
C14	C16	1.389352
C15	C20	1.489718
C15	C17	1.394528
C16	C18	1.384872
C16	H31	1.082101
C17	C19	1.384644
C17	H33	1.080378
C18	C19	1.384748
C18	H34	1.081505
C19	H35	1.081293
C23	C25	1.383209
C24	C25	1.390907
C25	H37	1.079912
C26	H39	1.089841
C26	H40	1.088314
C26	H38	1.085761
C27	H41	1.091168
C27	H42	1.089847
C27	H43	1.086057
C28	H44	1.089449
C28	H46	1.089269
C28	H45	1.086200

Solvation input


CPCM Dielectric	-0.05207797Eh
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	-1764.52857070	Eh
Nuclear Repulsion	3149.03830851	Eh
Electronic Energy	-4913.56687921	Eh
One Electron Energy	-8681.67447771	Eh
Two Electron Energy	3768.10759850	Eh
Potential Energy	-3522.65671514	Eh
Kinetic Energy	1758.12814444	Eh
Virial Ratio	2.00364048
Dispersion correction	-0.031983965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.10772	1.88414	-0.22358
y	14.42230	-10.54600	3.87630
z	1.29968	-0.54566	0.75402
μ [Debye]			10.05352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.5285707	Eh
Final Single Point Energy	-1764.56055466
CPCM Dielectric	-0.05207797	Eh
Nuclear Repulsion	3149.03830851	Eh
Dispersion correction	-0.031983965	Eh

Report data

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