Triazophos_CONF10_octanol

Title:	Triazophos_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390105
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_CONF10_octanol
S	1.718900	-0.506765	-1.872820
P	2.003975	0.017199	-0.053138
O	1.206543	1.368975	0.419024
O	1.604686	-0.992016	1.100823
O	3.466170	0.445069	0.382124
N	-2.126122	1.016857	0.221029
N	-0.916221	0.438140	0.219757
N	-0.722000	2.659913	0.456920
C	-3.293857	0.248151	0.032722
C	-0.129539	1.465430	0.361084
C	1.381234	-2.399835	0.888308
C	4.399934	1.082413	-0.518208
C	-1.989761	2.340187	0.360854
C	-3.209692	-0.947599	-0.669447
C	-4.507523	0.688547	0.544238
C	-4.356679	-1.700217	-0.865295
C	-5.649219	-0.067573	0.326139
C	2.675017	-3.171505	0.832669
C	5.417689	0.086636	-1.012283
C	-5.579517	-1.262677	-0.375696
H	0.772309	-2.714782	1.734147
H	0.793806	-2.544477	-0.019978
H	3.871119	1.549167	-1.351234
H	4.870120	1.875343	0.062078
H	-2.822723	3.025282	0.372268
H	-2.261219	-1.283641	-1.065934
H	-4.570599	1.603319	1.119146
H	3.274762	-2.900255	-0.037195
H	3.272990	-3.017423	1.731071
H	2.450510	-4.236440	0.758781
H	6.147514	0.600501	-1.639104
H	5.956116	-0.378842	-0.186156
H	4.952879	-0.695598	-1.612659
H	-4.291072	-2.631213	-1.412880
H	-6.595177	0.276747	0.722715
H	-6.472340	-1.852564	-0.535437

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	1.914954
P2	O5	1.584468
P2	O3	1.638943
P2	O4	1.584163
O3	C10	1.340812
O4	C11	1.441197
O5	C12	1.445241
N6	N7	1.341184
N6	C13	1.337665
N6	C9	1.410664
N7	C10	1.301602
N8	C10	1.336781
N8	C13	1.310981
C9	C14	1.389224
C9	C15	1.388734
C11	H22	1.091319
C11	C18	1.507463
C11	H21	1.088772
C12	C19	1.507152
C12	H23	1.091530
C12	H24	1.089286
C13	H25	1.078569
C14	H26	1.081539
C14	C16	1.385774
C15	H27	1.082269
C15	C17	1.386634
C16	H34	1.082085
C16	C20	1.387977
C17	H35	1.081973
C17	C20	1.387697
C18	H29	1.090156
C18	H28	1.090841
C18	H30	1.090848
C19	H32	1.090440
C19	H31	1.090691
C19	H33	1.090133
C20	H36	1.081950

Solvation input


CPCM Dielectric	-0.02678088Eh
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	-1596.60294008	Eh
Nuclear Repulsion	1903.78887146	Eh
Electronic Energy	-3500.39181154	Eh
One Electron Energy	-5975.65242497	Eh
Two Electron Energy	2475.26061343	Eh
Potential Energy	-3188.15949059	Eh
Kinetic Energy	1591.55655051	Eh
Virial Ratio	2.00317073
Dispersion correction	-0.015673019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.18158	-8.38708	-1.20550
y	-12.37425	11.57803	-0.79622
z	-0.18428	0.51618	0.33190
μ [Debye]			3.76783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60294008	Eh
Final Single Point Energy	-1596.6186131
CPCM Dielectric	-0.02678088	Eh
Nuclear Repulsion	1903.78887146	Eh
Dispersion correction	-0.015673019	Eh

Report data

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