Triazophos_CONF24_octanol

Title:	Triazophos_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390081
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_CONF24_octanol
S	1.505114	-2.519306	-0.196732
P	2.092476	-0.758347	0.256007
O	1.234223	0.012905	1.425997
O	3.519742	-0.732247	0.932212
O	2.146703	0.337729	-0.893382
N	-1.948478	0.627155	0.544722
N	-0.724842	0.211786	0.180950
N	-0.747791	0.777435	2.351369
C	-3.025060	0.612530	-0.367850
C	-0.062438	0.324101	1.296591
C	4.183846	0.461365	1.416408
C	1.647910	0.133951	-2.232305
C	-1.941740	0.956692	1.840966
C	-4.083850	1.496780	-0.205083
C	-3.016011	-0.299525	-1.415545
C	-5.151760	1.446527	-1.087898
C	-4.081749	-0.324543	-2.301265
C	4.247691	0.447506	2.921688
C	2.727091	-0.396569	-3.139861
C	-5.154857	0.540312	-2.138676
H	5.182277	0.436720	0.981405
H	3.688788	1.362546	1.051623
H	0.787673	-0.535581	-2.210526
H	1.300641	1.113419	-2.558225
H	-2.815845	1.301059	2.370775
H	-4.079854	2.229921	0.591181
H	-2.191090	-0.988781	-1.534317
H	4.739590	-0.451966	3.292578
H	4.828104	1.306920	3.259366
H	3.257959	0.515900	3.372718
H	3.059948	-1.387557	-2.829893
H	2.331547	-0.480485	-4.153052
H	3.590420	0.268500	-3.171766
H	-5.977641	2.133557	-0.958823
H	-4.074769	-1.035088	-3.117369
H	-5.987668	0.510281	-2.828822

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	1.910744
P2	O3	1.643260
P2	O4	1.579564
P2	O5	1.589156
O3	C10	1.339746
O4	C11	1.449203
O5	C12	1.443272
N6	C9	1.411393
N6	C13	1.337493
N6	N7	1.342441
N7	C10	1.302324
N8	C13	1.310785
N8	C10	1.337078
C9	C14	1.389038
C9	C15	1.389097
C11	C18	1.506697
C11	H22	1.090998
C11	H21	1.089357
C12	C19	1.506566
C12	H24	1.089118
C12	H23	1.090300
C13	H25	1.078585
C14	H26	1.082381
C14	C16	1.386477
C15	H27	1.081515
C15	C17	1.385974
C16	H34	1.082012
C16	C20	1.387577
C17	C20	1.387793
C17	H35	1.082104
C18	H29	1.090641
C18	H30	1.089805
C18	H28	1.090217
C19	H33	1.090262
C19	H31	1.090381
C19	H32	1.090895
C20	H36	1.082025

Solvation input


CPCM Dielectric	-0.02734660Eh
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	-1596.60287539	Eh
Nuclear Repulsion	1909.28907187	Eh
Electronic Energy	-3505.89194725	Eh
One Electron Energy	-5986.35581141	Eh
Two Electron Energy	2480.46386415	Eh
Potential Energy	-3188.13467714	Eh
Kinetic Energy	1591.53180176	Eh
Virial Ratio	2.00318628
Dispersion correction	-0.015948423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.49915	-5.80036	-1.30121
y	7.40992	-5.21916	2.19076
z	-7.86327	6.79409	-1.06918
μ [Debye]			7.02371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60287539	Eh
Final Single Point Energy	-1596.61882381
CPCM Dielectric	-0.0273466	Eh
Nuclear Repulsion	1909.28907187	Eh
Dispersion correction	-0.015948423	Eh

Report data

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