bensulfuron_CONF464_octanol

Title:	bensulfuron_CONF464_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427457
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_CONF464_octanol
S	1.769065	-2.117396	-0.645863
O	1.539122	-1.650589	-2.002410
O	2.353338	-3.420894	-0.419834
O	1.683778	1.387485	-3.054105
O	3.589496	0.699267	-2.123755
O	0.767783	-2.928557	2.079228
O	-2.414882	1.052233	-1.580315
O	-4.155312	1.616296	2.683227
N	0.253525	-2.027348	0.049111
N	-1.093780	-1.665157	1.904318
N	-1.764516	-0.332959	0.117606
N	-2.638311	-0.041725	2.288412
C	2.728779	-0.883290	0.255596
C	1.964640	0.400885	0.361534
C	1.737773	1.255861	-0.726330
C	1.356789	0.692671	1.578630
C	0.887042	2.348574	-0.577930
C	0.530314	1.796165	1.726558
C	0.285346	2.620360	0.640956
C	2.443597	1.062696	-2.024456
C	0.034613	-2.259689	1.385244
C	-1.866655	-0.638227	1.399719
C	-2.485921	0.698026	-0.311920
C	-3.361181	0.976661	1.844640
C	-3.322574	1.415560	0.526661
C	2.254576	1.261141	-4.356210
C	-1.631523	0.269999	-2.477584
C	-4.210115	1.187848	4.040922
H	3.675140	-0.806760	-0.280136
H	2.934174	-1.308742	1.238126
H	1.535288	0.045458	2.428891
H	-0.413051	-1.385792	-0.407361
H	0.703363	3.009961	-1.413658
H	0.076997	2.003377	2.686865
H	-0.365301	3.478593	0.739941
H	-1.243539	-1.858306	2.886131
H	-3.912532	2.250019	0.176525
H	2.524122	0.226955	-4.570189
H	1.483533	1.581965	-5.051114
H	3.131957	1.897054	-4.474288
H	-1.733417	0.746638	-3.449001
H	-0.579060	0.262231	-2.200997
H	-2.001821	-0.753727	-2.543403
H	-4.920873	1.849944	4.528535
H	-4.561434	0.159481	4.127088
H	-3.241140	1.277753	4.532409

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	1.804632
S1	N9	1.669718
S1	O2	1.452929
S1	O3	1.446226
O4	C26	1.427323
O4	C20	1.320223
O5	C20	1.206244
O6	C21	1.211006
O7	C27	1.425003
O7	C23	1.318839
O8	C28	1.424748
O8	C24	1.320229
N9	C21	1.373738
N9	H32	1.031642
N10	C22	1.380776
N10	C21	1.377017
N10	H36	1.011776
N11	C23	1.329604
N11	C22	1.321906
N12	C24	1.325362
N12	C22	1.319486
C13	C14	1.498078
C13	H30	1.090212
C13	H29	1.090167
C14	C15	1.402106
C14	C16	1.391382
C15	C20	1.490178
C15	C17	1.392763
C16	C18	1.386594
C16	H31	1.083370
C17	C19	1.386214
C17	H33	1.081486
C18	C19	1.384860
C18	H34	1.081953
C19	H35	1.081528
C23	C25	1.384941
C24	C25	1.389673
C25	H37	1.080263
C26	H40	1.090012
C26	H38	1.089946
C26	H39	1.086429
C27	H43	1.090627
C27	H42	1.088227
C27	H41	1.086839
C28	H46	1.090209
C28	H45	1.090132
C28	H44	1.086883

Solvation input


CPCM Dielectric	-0.04361995Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1764.53055887	Eh
Nuclear Repulsion	3161.46531831	Eh
Electronic Energy	-4925.99587718	Eh
One Electron Energy	-8705.65530882	Eh
Two Electron Energy	3779.65943164	Eh
Potential Energy	-3522.67455371	Eh
Kinetic Energy	1758.14399484	Eh
Virial Ratio	2.00363256
Dispersion correction	-0.033267895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.43806	3.61402	-2.82404
y	12.60303	-9.22070	3.38233
z	-1.33833	2.24074	0.90242
μ [Debye]			11.43236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53055887	Eh
Final Single Point Energy	-1764.56382677
CPCM Dielectric	-0.04361995	Eh
Nuclear Repulsion	3161.46531831	Eh
Dispersion correction	-0.033267895	Eh

Report data

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