nicosulfuron_CONF129_octanol

Title:	nicosulfuron_CONF129_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428735
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
nicosulfuron_CONF129_octanol
S	0.048878	-2.827399	-0.081825
O	-0.560604	-3.265913	-1.336471
O	-1.268769	-2.006785	0.599884
O	-2.842181	1.280857	0.639766
O	2.733606	-2.021847	0.831792
O	-0.451826	1.856078	-2.956911
O	3.460060	4.133905	-1.938381
N	-4.010088	-0.653869	0.797779
N	0.938606	-1.456786	-0.445626
N	-0.072610	-1.725823	2.528990
N	2.731535	-0.009382	-0.191526
N	1.105047	0.907412	-1.580382
N	3.092632	2.061499	-1.055655
C	-1.080687	-1.360468	1.774627
C	-1.970116	-0.333829	2.088126
C	-2.991783	0.159308	1.110641
C	-1.747044	0.335977	3.279935
C	-0.699396	-0.053746	4.103121
C	0.115629	-1.085979	3.679275
C	-4.254712	-1.940250	1.410645
C	-4.948545	-0.288113	-0.240871
C	2.165097	-1.227250	0.116068
C	2.276858	1.026373	-0.978602
C	0.712040	1.926256	-2.338306
C	2.689886	3.068790	-1.816656
C	1.481663	3.064614	-2.504723
C	-1.279511	0.715414	-2.750548
C	4.701029	4.172146	-1.239707
H	-2.391587	1.156712	3.567106
H	0.556553	-0.729159	-1.069190
H	0.956075	-1.413057	4.278764
H	-5.309035	-2.014225	1.679929
H	-4.021972	-2.759804	0.728900
H	-3.680235	-2.069256	2.323443
H	-4.679703	0.663802	-0.686688
H	-5.958308	-0.208971	0.165814
H	-4.955454	-1.049422	-1.023629
H	3.642823	0.140270	0.221462
H	1.162726	3.893020	-3.120128
H	-0.799201	-0.204150	-3.088349
H	-2.168707	0.884311	-3.352365
H	-1.576960	0.620946	-1.704785
H	4.558310	4.121499	-0.160090
H	5.150973	5.127741	-1.496202
H	5.366415	3.367223	-1.552081
H	-0.511948	0.443305	5.043873

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	O3	1.695384
S1	N9	1.674081
S1	O2	1.462156
O3	C14	1.353928
O4	C16	1.225551
O5	C22	1.211135
O6	C27	1.424346
O6	C24	1.319917
O7	C28	1.424644
O7	C25	1.320021
N8	C21	1.446815
N8	C20	1.445760
N8	C16	1.340181
N9	C22	1.368381
N9	H30	1.031619
N10	C19	1.329658
N10	C14	1.311018
N11	C23	1.378045
N11	C22	1.377922
N11	H38	1.011633
N12	C24	1.329265
N12	C23	1.322661
N13	C25	1.325127
N13	C23	1.320193
C14	C15	1.394042
C15	C16	1.497486
C15	C17	1.385211
C17	C18	1.388195
C17	H29	1.082363
C18	C19	1.381816
C18	H46	1.080375
C19	H31	1.082920
C20	H33	1.091152
C20	H32	1.090680
C20	H34	1.086217
C21	H37	1.091947
C21	H36	1.091457
C21	H35	1.084975
C24	C26	1.384151
C25	C26	1.390416
C26	H39	1.080139
C27	H42	1.091339
C27	H40	1.091057
C27	H41	1.086913
C28	H43	1.090187
C28	H45	1.090054
C28	H44	1.086923

Solvation input


CPCM Dielectric	-0.04203680Eh
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	-1760.68323769	Eh
Nuclear Repulsion	3005.85977099	Eh
Electronic Energy	-4766.54300868	Eh
One Electron Energy	-8389.85991180	Eh
Two Electron Energy	3623.31690312	Eh
Potential Energy	-3515.13838748	Eh
Kinetic Energy	1754.45514979	Eh
Virial Ratio	2.00354987
Dispersion correction	-0.025524674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.67318	12.85268	-0.82049
y	9.22489	-7.72228	1.50261
z	0.62094	0.44054	1.06148
μ [Debye]			5.12019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.68323769	Eh
Final Single Point Energy	-1760.70876236
CPCM Dielectric	-0.0420368	Eh
Nuclear Repulsion	3005.85977099	Eh
Dispersion correction	-0.025524674	Eh

Report data

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