Triazophos_CONF94_octanol

Title:	Triazophos_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390035
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_CONF94_octanol
S	3.605251	-1.303667	-1.298052
P	2.382584	-0.200401	-0.323349
O	0.846444	-0.544468	-0.748591
O	2.421313	-0.299291	1.264013
O	2.418443	1.363183	-0.587953
N	-2.257883	0.360479	0.088501
N	-1.421621	-0.393452	-0.643096
N	-0.266044	0.953860	0.725991
C	-3.657315	0.250458	-0.067780
C	-0.258632	0.007008	-0.218800
C	2.761800	-1.511897	1.968335
C	3.654804	2.094823	-0.732027
C	-1.548840	1.156221	0.897751
C	-4.171017	-0.663477	-0.979736
C	-4.510900	1.051930	0.682103
C	-5.544644	-0.768488	-1.138339
C	-5.880862	0.934942	0.511624
C	1.671926	-2.552172	1.898621
C	4.392721	2.261845	0.573138
C	-6.405572	0.026992	-0.397409
H	3.704418	-1.901894	1.579377
H	2.928105	-1.192180	2.995545
H	4.279743	1.601031	-1.479127
H	3.352583	3.060538	-1.133129
H	-1.985091	1.859118	1.588247
H	-3.509929	-1.288658	-1.562485
H	-4.132172	1.769750	1.396804
H	0.718236	-2.161313	2.254055
H	1.537687	-2.945172	0.890257
H	1.947643	-3.390222	2.540410
H	3.753274	2.691387	1.344356
H	4.806138	1.322979	0.942475
H	5.228710	2.944519	0.415565
H	-5.939104	-1.481221	-1.850590
H	-6.539265	1.562865	1.097246
H	-7.476289	-0.058483	-0.526698

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	1.913676
P2	O3	1.630625
P2	O5	1.586221
P2	O4	1.590911
O3	C10	1.343874
O4	C11	1.443057
O5	C12	1.443829
N6	C9	1.412423
N6	C13	1.338220
N6	N7	1.342751
N7	C10	1.301130
N8	C13	1.309968
N8	C10	1.337615
C9	C15	1.390428
C9	C14	1.389543
C11	C18	1.508263
C11	H22	1.088594
C11	H21	1.091748
C12	H23	1.092034
C12	H24	1.088497
C12	C19	1.508600
C13	H25	1.077573
C14	H26	1.080502
C14	C16	1.386735
C15	C17	1.385477
C15	H27	1.081433
C16	H34	1.082076
C16	C20	1.386709
C17	H35	1.082005
C17	C20	1.387817
C18	H30	1.090982
C18	H29	1.090535
C18	H28	1.090242
C19	H33	1.090757
C19	H32	1.090318
C19	H31	1.090035
C20	H36	1.081876

Solvation input


CPCM Dielectric	-0.02909013Eh
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	-1596.60155641	Eh
Nuclear Repulsion	1882.09397232	Eh
Electronic Energy	-3478.69552873	Eh
One Electron Energy	-5932.19661888	Eh
Two Electron Energy	2453.50109015	Eh
Potential Energy	-3188.12712729	Eh
Kinetic Energy	1591.52557087	Eh
Virial Ratio	2.00318938
Dispersion correction	-0.015485950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.62690	-2.15594	-1.52905
y	2.33456	-1.11629	1.21827
z	10.34213	-8.44833	1.89380
μ [Debye]			6.91847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60155641	Eh
Final Single Point Energy	-1596.61704236
CPCM Dielectric	-0.02909013	Eh
Nuclear Repulsion	1882.09397232	Eh
Dispersion correction	-0.015485950	Eh

Report data

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