Triazophos_CONF15_octanol

Title:	Triazophos_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390090
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_CONF15_octanol
S	2.668382	-1.429927	-1.272396
P	2.404194	-0.190164	0.163144
O	1.008696	0.657849	0.145313
O	2.381880	-0.732851	1.650127
O	3.424991	1.021068	0.267620
N	-2.246353	-0.062479	-0.030277
N	-1.241449	0.813979	-0.187895
N	-0.454593	-1.167024	0.508377
C	-3.586455	0.317188	-0.262258
C	-0.209038	0.098388	0.149519
C	3.194887	-1.842961	2.089383
C	4.074388	1.622182	-0.869415
C	-1.756473	-1.237310	0.384174
C	-3.902830	1.664105	-0.388806
C	-4.578763	-0.651964	-0.357608
C	-5.221484	2.035883	-0.602762
C	-5.893186	-0.263446	-0.560828
C	2.361924	-3.093541	2.201531
C	3.140339	2.473715	-1.692649
C	-6.222264	1.078976	-0.684253
H	4.039545	-1.991678	1.413690
H	3.596140	-1.544670	3.057294
H	4.872953	2.225913	-0.440665
H	4.534320	0.840315	-1.477066
H	-2.363141	-2.102583	0.595481
H	-3.131738	2.418155	-0.318631
H	-4.345963	-1.705750	-0.285818
H	1.986165	-3.412902	1.229890
H	2.977794	-3.898212	2.605274
H	1.515501	-2.949752	2.873671
H	2.651845	3.237520	-1.087344
H	3.719441	2.980349	-2.465855
H	2.374954	1.880559	-2.194190
H	-5.463573	3.085967	-0.700814
H	-6.661674	-1.022007	-0.630416
H	-7.250059	1.375630	-0.845828

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	1.915093
P2	O5	1.587459
P2	O4	1.583075
P2	O3	1.633052
O3	C10	1.340108
O4	C11	1.444393
O5	C12	1.440799
N6	C9	1.412032
N6	C13	1.338649
N6	N7	1.342704
N7	C10	1.300689
N8	C10	1.338037
N8	C13	1.309679
C9	C14	1.389350
C9	C15	1.390332
C11	H22	1.089419
C11	C18	1.506770
C11	H21	1.091845
C12	H23	1.089047
C12	H24	1.091830
C12	C19	1.508400
C13	H25	1.077680
C14	H26	1.080786
C14	C16	1.386667
C15	H27	1.081580
C15	C17	1.385623
C16	H34	1.082080
C16	C20	1.387037
C17	H35	1.082049
C17	C20	1.387668
C18	H30	1.090357
C18	H29	1.090779
C18	H28	1.089620
C19	H31	1.090146
C19	H32	1.090818
C19	H33	1.090501
C20	H36	1.081884

Solvation input


CPCM Dielectric	-0.02708696Eh
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	-1596.60264616	Eh
Nuclear Repulsion	1876.60418740	Eh
Electronic Energy	-3473.20683356	Eh
One Electron Energy	-5921.52205290	Eh
Two Electron Energy	2448.31521933	Eh
Potential Energy	-3188.14625391	Eh
Kinetic Energy	1591.54360775	Eh
Virial Ratio	2.00317870
Dispersion correction	-0.015088221	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.01005	-2.10427	-1.09421
y	0.42408	-0.54412	-0.12004
z	1.37125	-0.81519	0.55607
μ [Debye]			3.13469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60264616	Eh
Final Single Point Energy	-1596.61773438
CPCM Dielectric	-0.02708696	Eh
Nuclear Repulsion	1876.6041874	Eh
Dispersion correction	-0.015088221	Eh

Report data

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