Triazophos_CONF57_octanol

Title:	Triazophos_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390058
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_CONF57_octanol
S	2.581681	-0.814462	-1.616724
P	2.297738	0.049235	0.070326
O	0.839353	0.757776	0.267712
O	2.390198	-0.806547	1.399503
O	3.214613	1.295789	0.415731
N	-2.344128	-0.210118	-0.031589
N	-1.426950	0.770667	-0.007943
N	-0.444809	-1.228657	0.242007
C	-3.720058	0.080782	-0.161773
C	-0.324413	0.101632	0.160113
C	3.260301	-1.953351	1.528045
C	3.726711	2.204715	-0.581544
C	-1.737448	-1.394404	0.117469
C	-4.635842	-0.948340	-0.352450
C	-4.150665	1.399711	-0.089000
C	-5.985323	-0.650862	-0.451386
C	-5.504246	1.681483	-0.198299
C	2.480273	-3.233687	1.377843
C	5.181226	1.917879	-0.851252
C	-6.427895	0.662021	-0.374408
H	4.071292	-1.900637	0.798912
H	3.702452	-1.871622	2.520169
H	3.137956	2.141322	-1.498673
H	3.589046	3.203572	-0.168555
H	-2.253649	-2.339745	0.142588
H	-4.319683	-1.979659	-0.431423
H	-3.440517	2.201367	0.055962
H	3.148339	-4.078904	1.547531
H	1.670283	-3.296221	2.104894
H	2.060813	-3.332736	0.377122
H	5.317873	0.931620	-1.294798
H	5.570310	2.658391	-1.551223
H	5.775494	1.976536	0.061121
H	-6.692444	-1.457147	-0.595150
H	-5.834563	2.710262	-0.139733
H	-7.483088	0.887401	-0.453664

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	1.916438
P2	O5	1.585516
P2	O4	1.583548
P2	O3	1.633364
O3	C10	1.340319
O4	C11	1.445255
O5	C12	1.443242
N6	C9	1.412358
N6	C13	1.338959
N6	N7	1.343024
N7	C10	1.300553
N8	C10	1.338234
N8	C13	1.309159
C9	C14	1.390723
C9	C15	1.389349
C11	H22	1.089260
C11	H21	1.091843
C11	C18	1.506740
C12	H24	1.089599
C12	H23	1.091685
C12	C19	1.506861
C13	H25	1.077388
C14	H26	1.081579
C14	C16	1.385417
C15	H27	1.080730
C15	C17	1.386911
C16	H34	1.082028
C16	C20	1.387609
C17	H35	1.082093
C17	C20	1.386883
C18	H29	1.090228
C18	H30	1.089587
C18	H28	1.090641
C19	H31	1.090006
C19	H32	1.090735
C19	H33	1.090422
C20	H36	1.081901

Solvation input


CPCM Dielectric	-0.02695195Eh
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	-1596.60186207	Eh
Nuclear Repulsion	1866.82863667	Eh
Electronic Energy	-3463.43049874	Eh
One Electron Energy	-5901.90970355	Eh
Two Electron Energy	2438.47920481	Eh
Potential Energy	-3188.14392905	Eh
Kinetic Energy	1591.54206699	Eh
Virial Ratio	2.00317918
Dispersion correction	-0.014886134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.83755	-6.80681	-0.96925
y	-2.46739	2.03270	-0.43469
z	1.87505	-1.35591	0.51914
μ [Debye]			3.00525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60186207	Eh
Final Single Point Energy	-1596.6167482
CPCM Dielectric	-0.02695195	Eh
Nuclear Repulsion	1866.82863667	Eh
Dispersion correction	-0.014886134	Eh

Report data

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