cinosulfuron_CONF78_octanol

Title:	cinosulfuron_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426748
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_CONF78_octanol
S	-2.249574	-1.590884	-0.253315
O	-1.575491	0.647767	1.467258
O	-2.020596	-2.206438	1.039446
O	-2.860866	-2.369617	-1.309663
O	0.878922	2.238576	0.818266
O	-1.350838	-0.084384	-2.661507
O	2.908450	-1.660725	1.679016
O	5.241116	0.541684	-1.469275
N	-0.728732	-1.110715	-0.732874
N	0.823515	-0.003637	-2.059758
N	3.062521	0.278832	-1.769312
N	1.811720	-0.874334	-0.147243
N	4.122437	-0.590481	0.154533
C	-3.154854	-0.091619	-0.080715
C	-2.710765	0.896795	0.810055
C	-4.320382	0.067333	-0.816720
C	-3.473640	2.056228	0.935297
C	-0.991091	1.651132	2.291043
C	-5.074490	1.217823	-0.671436
C	-4.642409	2.202285	0.204412
C	-0.255814	2.712892	1.496777
C	-0.493035	-0.387494	-1.864985
C	1.934082	-0.212949	-1.295071
C	2.000266	2.063577	1.646378
C	2.933760	-1.032330	0.530500
C	4.120697	0.052763	-0.999765
C	1.662977	-2.172137	2.157102
C	6.437862	0.380007	-0.708013
H	-4.639033	-0.703872	-1.503710
H	-3.176633	2.853773	1.601179
H	0.048776	-1.237612	-0.073876
H	-0.312529	1.112775	2.953392
H	-1.740351	2.119378	2.934616
H	-5.983724	1.345288	-1.241660
H	-5.219924	3.109409	0.324382
H	-0.911105	3.154001	0.741452
H	0.006584	3.519374	2.195774
H	0.980660	0.518397	-2.912686
H	1.914796	1.205171	2.322543
H	2.871953	1.912770	1.010207
H	2.197257	2.949490	2.262520
H	1.253243	-2.922403	1.481167
H	0.933265	-1.376691	2.313483
H	1.885650	-2.638179	3.112586
H	6.357636	0.856378	0.268675
H	7.217439	0.869993	-1.284543
H	6.691082	-0.671665	-0.578191

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	1.759863
S1	N9	1.665383
S1	O3	1.450024
S1	O4	1.447748
O2	C18	1.423688
O2	C15	1.335207
O5	C24	1.404922
O5	C21	1.404628
O6	C22	1.209194
O7	C27	1.428745
O7	C25	1.309431
O8	C28	1.427536
O8	C26	1.309512
N9	C22	1.363920
N9	H31	1.027083
N10	C22	1.385131
N10	C23	1.364521
N10	H38	1.012275
N11	C26	1.327798
N11	C23	1.319139
N12	C23	1.330380
N12	C25	1.320330
N13	C25	1.322700
N13	C26	1.321427
C14	C15	1.402729
C14	C16	1.387597
C15	C17	1.393538
C16	C19	1.383262
C16	H29	1.080857
C17	C20	1.386199
C17	H30	1.080597
C18	C21	1.516188
C18	H33	1.093083
C18	H32	1.090404
C19	C20	1.386712
C19	H34	1.080791
C20	H35	1.082031
C21	H37	1.099028
C21	H36	1.092932
C24	H41	1.096940
C24	H39	1.096068
C24	H40	1.089630
C27	H43	1.090719
C27	H42	1.089802
C27	H44	1.086153
C28	H45	1.089626
C28	H47	1.089490
C28	H46	1.086376

Solvation input


CPCM Dielectric	-0.04861523Eh
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	-1781.75019713	Eh
Nuclear Repulsion	3142.74293723	Eh
Electronic Energy	-4924.49313436	Eh
One Electron Energy	-8692.53389887	Eh
Two Electron Energy	3768.04076451	Eh
Potential Energy	-3557.05543101	Eh
Kinetic Energy	1775.30523388	Eh
Virial Ratio	2.00363034
Dispersion correction	-0.029008791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.31081	-7.62660	1.68421
y	14.99835	-12.17168	2.82667
z	15.75053	-13.05749	2.69303
μ [Debye]			10.80759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75019713	Eh
Final Single Point Energy	-1781.77920592
CPCM Dielectric	-0.04861523	Eh
Nuclear Repulsion	3142.74293723	Eh
Dispersion correction	-0.029008791	Eh

Report data

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