Triazophos_CONF102_octanol

Title:	Triazophos_CONF102_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390103
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16N3O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Triazophos_CONF102_octanol
S	1.649296	-1.728274	-1.604295
P	2.371685	-0.455927	-0.374253
O	1.238084	0.237432	0.592511
O	3.395087	-0.944817	0.734048
O	3.127128	0.738865	-1.081303
N	-1.950534	0.789917	-0.259195
N	-1.042802	0.033515	0.372073
N	-0.048872	1.755384	-0.666598
C	-3.322069	0.454687	-0.243045
C	0.063835	0.661099	0.095918
C	3.296759	-2.222109	1.400871
C	4.088123	1.633613	-0.472534
C	-1.340862	1.807878	-0.878208
C	-4.278267	1.460710	-0.268898
C	-3.694468	-0.882431	-0.204963
C	-5.622111	1.118325	-0.276242
C	-5.041253	-1.209128	-0.199626
C	2.164621	-2.283871	2.396007
C	3.522033	2.486142	0.635922
C	-6.008090	-0.213713	-0.239537
H	3.206773	-3.009966	0.650454
H	4.256715	-2.341660	1.899833
H	4.945273	1.053627	-0.128349
H	4.421732	2.258428	-1.298918
H	-1.865980	2.541219	-1.469839
H	-3.986485	2.502955	-0.266013
H	-2.942537	-1.659817	-0.187936
H	1.185437	-2.265605	1.917421
H	2.240675	-3.222736	2.946242
H	2.217556	-1.470345	3.119780
H	3.274226	1.911073	1.527372
H	4.280820	3.215920	0.921537
H	2.638810	3.036121	0.311794
H	-6.368357	1.901643	-0.295983
H	-5.333978	-2.250322	-0.170518
H	-7.057911	-0.475340	-0.237804

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	P2	1.911470
P2	O3	1.643299
P2	O5	1.580551
P2	O4	1.585779
O3	C10	1.343488
O4	C11	1.444229
O5	C12	1.447303
N6	C13	1.338328
N6	C9	1.412001
N6	N7	1.339635
N7	C10	1.301833
N8	C10	1.338504
N8	C13	1.310257
C9	C15	1.388530
C9	C14	1.388188
C11	H22	1.088472
C11	H21	1.091761
C11	C18	1.508591
C12	H24	1.088393
C12	H23	1.090666
C12	C19	1.508621
C13	H25	1.078687
C14	C16	1.386794
C14	H26	1.082321
C15	C17	1.385853
C15	H27	1.081674
C16	H34	1.082063
C16	C20	1.387318
C17	H35	1.081952
C17	C20	1.388243
C18	H30	1.090172
C18	H29	1.090876
C18	H28	1.090036
C19	H33	1.089779
C19	H32	1.090830
C19	H31	1.089402
C20	H36	1.081932

Solvation input


CPCM Dielectric	-0.02903128Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1596.60188193	Eh
Nuclear Repulsion	1900.10734205	Eh
Electronic Energy	-3496.70922398	Eh
One Electron Energy	-5968.60471498	Eh
Two Electron Energy	2471.89549100	Eh
Potential Energy	-3188.13414216	Eh
Kinetic Energy	1591.53226024	Eh
Virial Ratio	2.00318537
Dispersion correction	-0.016149518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.87901	-2.69240	-0.81339
y	1.97323	-0.98755	0.98568
z	10.70116	-9.53706	1.16410
μ [Debye]			4.39393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60188193	Eh
Final Single Point Energy	-1596.61803145
CPCM Dielectric	-0.02903128	Eh
Nuclear Repulsion	1900.10734205	Eh
Dispersion correction	-0.016149518	Eh

Report data

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