Triazophos_CONF35_octanol

Title:	Triazophos_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390071
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_CONF35_octanol
S	1.440744	-2.431144	0.449496
P	2.045426	-0.614447	0.448243
O	1.197939	0.409846	1.408915
O	3.496099	-0.319547	1.014166
O	2.072303	0.187176	-0.917623
N	-1.963975	0.890157	0.383021
N	-0.773104	0.308431	0.170274
N	-0.728447	1.520598	2.057257
C	-3.044294	0.671012	-0.497824
C	-0.087008	0.724350	1.195953
C	4.058377	-1.014910	2.149125
C	1.855973	-0.388813	-2.223575
C	-1.918591	1.602798	1.513979
C	-3.074846	-0.492621	-1.255578
C	-4.061262	1.611823	-0.599442
C	-4.140030	-0.713517	-2.114564
C	-5.127318	1.369307	-1.451784
C	5.226117	-1.854042	1.701638
C	1.063811	0.580591	-3.059855
C	-5.170958	0.210155	-2.213339
H	4.366852	-0.244327	2.855469
H	3.300689	-1.630396	2.637635
H	2.834162	-0.586757	-2.663082
H	1.328937	-1.339000	-2.125950
H	-2.763195	2.145376	1.908071
H	-2.280366	-1.221701	-1.174488
H	-4.026095	2.534571	-0.035218
H	5.683614	-2.328070	2.571201
H	4.909618	-2.641822	1.017378
H	5.989119	-1.249131	1.210991
H	0.077194	0.763056	-2.633699
H	1.578629	1.535253	-3.174471
H	0.926258	0.155839	-4.055172
H	-4.163253	-1.619858	-2.704717
H	-5.919727	2.101910	-1.528244
H	-6.001155	0.029295	-2.882813

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	1.914688
P2	O5	1.583954
P2	O4	1.584830
P2	O3	1.640214
O3	C10	1.339908
O4	C11	1.444928
O5	C12	1.443632
N6	C13	1.337529
N6	N7	1.342326
N6	C9	1.411029
N7	C10	1.302203
N8	C13	1.310859
N8	C10	1.336899
C9	C14	1.388944
C9	C15	1.389128
C11	C18	1.505989
C11	H22	1.091584
C11	H21	1.089898
C12	H23	1.090505
C12	C19	1.505533
C12	H24	1.090941
C13	H25	1.078450
C14	H26	1.081356
C14	C16	1.386098
C15	H27	1.082150
C15	C17	1.386281
C16	H34	1.081792
C16	C20	1.387710
C17	H35	1.081880
C17	C20	1.387625
C18	H28	1.090938
C18	H29	1.090404
C18	H30	1.090332
C19	H33	1.090867
C19	H32	1.090667
C19	H31	1.090099
C20	H36	1.081727

Solvation input


CPCM Dielectric	-0.02636994Eh
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	-1596.60300463	Eh
Nuclear Repulsion	1905.50719269	Eh
Electronic Energy	-3502.11019733	Eh
One Electron Energy	-5978.98907441	Eh
Two Electron Energy	2476.87887709	Eh
Potential Energy	-3188.13853309	Eh
Kinetic Energy	1591.53552845	Eh
Virial Ratio	2.00318402
Dispersion correction	-0.015707336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.60391	-4.78059	-1.17668
y	-1.36335	1.92141	0.55806
z	-10.29553	9.20250	-1.09303
μ [Debye]			4.32159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60300463	Eh
Final Single Point Energy	-1596.61871197
CPCM Dielectric	-0.02636994	Eh
Nuclear Repulsion	1905.50719269	Eh
Dispersion correction	-0.015707336	Eh

Report data

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