cinosulfuron_CONF263_octanol

Title:	cinosulfuron_CONF263_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426783
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF263_octanol
S	-2.216038	-1.539875	-0.268103
O	-1.022216	0.933561	0.697078
O	-1.934224	-1.923146	1.101326
O	-3.013347	-2.412894	-1.103732
O	-0.056260	1.042928	3.397033
O	-1.369160	-0.674992	-3.001028
O	2.917569	-1.151422	1.566351
O	5.164230	0.501922	-1.955539
N	-0.702213	-1.370367	-0.942026
N	0.819970	-0.508998	-2.469893
N	3.026636	-0.010830	-2.223511
N	1.816664	-0.873136	-0.402244
N	4.083412	-0.325577	-0.134884
C	-2.936016	0.069060	-0.309480
C	-2.263750	1.159694	0.263862
C	-4.209110	0.205852	-0.844239
C	-2.916968	2.389139	0.301801
C	-0.230555	1.985712	1.234323
C	-4.845340	1.433918	-0.801653
C	-4.194162	2.513030	-0.223735
C	-0.467463	2.192687	2.708728
C	-0.493596	-0.845061	-2.184681
C	1.923802	-0.467787	-1.664725
C	-0.288362	1.118235	4.779620
C	2.924914	-0.779276	0.312979
C	4.071136	0.037195	-1.404386
C	1.717744	-1.696285	2.124647
C	6.343845	0.616369	-1.159564
H	-4.705504	-0.643582	-1.292036
H	-2.449262	3.260020	0.738848
H	0.093892	-1.363329	-0.291542
H	-0.382346	2.920179	0.689471
H	0.803283	1.683900	1.063126
H	-5.838224	1.543675	-1.214167
H	-4.682610	3.477560	-0.179513
H	0.108810	3.076558	3.018678
H	-1.524337	2.420394	2.909460
H	0.964351	-0.166654	-3.411651
H	-1.355046	1.216160	5.016123
H	0.077013	0.195616	5.230594
H	0.239507	1.959648	5.245229
H	1.952526	-1.906314	3.164272
H	1.440084	-2.625580	1.627669
H	0.892704	-0.987010	2.085116
H	6.195134	1.295478	-0.320645
H	7.103191	1.022798	-1.821758
H	6.670612	-0.353547	-0.786215

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	C14	1.763165
S1	N9	1.665704
S1	O3	1.449707
S1	O4	1.447805
O2	C18	1.422104
O2	C15	1.334248
O5	C24	1.403955
O5	C21	1.401712
O6	C22	1.209115
O7	C27	1.431136
O7	C25	1.307474
O8	C28	1.427643
O8	C26	1.309426
N9	C22	1.365159
N9	H31	1.028087
N10	C22	1.385547
N10	C23	1.366909
N10	H38	1.012400
N11	C26	1.328252
N11	C23	1.318065
N12	C23	1.330280
N12	C25	1.322336
N13	C25	1.322324
N13	C26	1.320375
C14	C15	1.403619
C14	C16	1.387605
C15	C17	1.392720
C16	C19	1.383744
C16	H29	1.080957
C17	C20	1.386637
C17	H30	1.080830
C18	C21	1.507592
C18	H32	1.092306
C18	H33	1.090514
C19	C20	1.386544
C19	H34	1.080756
C20	H35	1.082061
C21	H36	1.099722
C21	H37	1.099603
C24	H41	1.097002
C24	H39	1.096968
C24	H40	1.090001
C27	H43	1.089803
C27	H44	1.088726
C27	H42	1.086303
C28	H45	1.089536
C28	H47	1.089451
C28	H46	1.086412

Solvation input


CPCM Dielectric	-0.04872767Eh
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	-1781.75303368	Eh
Nuclear Repulsion	3098.14752491	Eh
Electronic Energy	-4879.90055860	Eh
One Electron Energy	-8603.31291999	Eh
Two Electron Energy	3723.41236139	Eh
Potential Energy	-3557.06091092	Eh
Kinetic Energy	1775.30787723	Eh
Virial Ratio	2.00363044
Dispersion correction	-0.026753287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.30157	-3.47542	1.82614
y	15.70743	-12.19211	3.51532
z	21.19249	-19.23872	1.95377
μ [Debye]			11.22701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75303368	Eh
Final Single Point Energy	-1781.77978697
CPCM Dielectric	-0.04872767	Eh
Nuclear Repulsion	3098.14752491	Eh
Dispersion correction	-0.026753287	Eh

Report data

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