Triazophos_CONF55_octanol

Title:	Triazophos_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390060
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_CONF55_octanol
S	2.505098	-0.859906	-1.597506
P	2.275216	0.027892	0.085146
O	0.822490	0.731258	0.328077
O	2.419103	-0.809529	1.421236
O	3.195950	1.286105	0.378231
N	-2.365875	-0.203970	0.006225
N	-1.433995	0.761830	-0.002644
N	-0.492011	-1.236766	0.380300
C	-3.733480	0.100122	-0.167154
C	-0.347488	0.084400	0.227434
C	3.323590	-1.929700	1.546822
C	3.645839	2.188784	-0.655187
C	-1.785421	-1.387532	0.235925
C	-4.628078	-0.901756	-0.523860
C	-4.173042	1.403709	0.025829
C	-5.972294	-0.595333	-0.665253
C	-5.518794	1.697114	-0.133231
C	2.574569	-3.231970	1.433417
C	5.101085	1.945557	-0.959121
C	-6.424347	0.702612	-0.473080
H	4.117269	-1.866460	0.799742
H	3.784499	-1.821091	2.527804
H	3.035040	2.079790	-1.553274
H	3.483256	3.192533	-0.263740
H	-2.326163	-2.317184	0.307613
H	-4.292997	-1.914730	-0.703242
H	-3.476197	2.182817	0.301132
H	1.778355	-3.300633	2.175002
H	2.141112	-3.360442	0.442008
H	3.266268	-4.056988	1.607516
H	5.441595	2.673848	-1.696207
H	5.719800	2.058296	-0.068397
H	5.261041	0.949639	-1.372463
H	-6.665718	-1.379047	-0.940201
H	-5.858368	2.713517	0.017095
H	-7.473827	0.937323	-0.591769

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	1.916337
P2	O5	1.586427
P2	O4	1.583387
P2	O3	1.632223
O3	C10	1.340673
O4	C11	1.445217
O5	C12	1.444016
N6	C9	1.411692
N6	C13	1.338099
N6	N7	1.342106
N7	C10	1.300902
N8	C10	1.337810
N8	C13	1.310147
C9	C15	1.389171
C9	C14	1.389714
C11	C18	1.506586
C11	H22	1.089293
C11	H21	1.091812
C12	H24	1.089576
C12	H23	1.091566
C12	C19	1.506412
C13	H25	1.077865
C14	H26	1.081930
C14	C16	1.385931
C15	H27	1.080923
C15	C17	1.386519
C16	H34	1.081962
C16	C20	1.387784
C17	H35	1.082120
C17	C20	1.387284
C18	H28	1.090238
C18	H30	1.090602
C18	H29	1.089625
C19	H33	1.090087
C19	H31	1.090711
C19	H32	1.090370
C20	H36	1.081936

Solvation input


CPCM Dielectric	-0.02731687Eh
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	-1596.60252650	Eh
Nuclear Repulsion	1865.73045937	Eh
Electronic Energy	-3462.33298587	Eh
One Electron Energy	-5899.74492107	Eh
Two Electron Energy	2437.41193520	Eh
Potential Energy	-3188.14751792	Eh
Kinetic Energy	1591.54499142	Eh
Virial Ratio	2.00317775
Dispersion correction	-0.014859773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.03329	-7.02761	-0.99432
y	-2.14659	1.78147	-0.36512
z	1.35834	-0.89124	0.46711
μ [Debye]			2.94253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.6025265	Eh
Final Single Point Energy	-1596.61738627
CPCM Dielectric	-0.02731687	Eh
Nuclear Repulsion	1865.73045937	Eh
Dispersion correction	-0.014859773	Eh

Report data

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