Triazophos_CONF96_octanol

Title:	Triazophos_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390033
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_CONF96_octanol
S	3.986741	-0.772950	-0.497466
P	2.338089	-0.093625	0.194063
O	1.124439	-1.156984	-0.097350
O	2.228391	0.211160	1.748666
O	1.788562	1.288919	-0.359363
N	-2.115275	-0.327448	0.193214
N	-0.988344	-0.326419	-0.530312
N	-0.637426	-1.295588	1.458538
C	-3.310224	0.222208	-0.321754
C	-0.147542	-0.910365	0.274099
C	3.013650	-0.492730	2.736353
C	2.097411	1.780289	-1.682547
C	-1.887803	-0.914820	1.376101
C	-3.426462	0.438085	-1.689005
C	-4.352949	0.549363	0.536533
C	-4.596213	0.984175	-2.193829
C	-5.522139	1.080313	0.014655
C	2.634992	-1.945650	2.881803
C	1.448472	0.984420	-2.787194
C	-5.649192	1.303788	-1.348929
H	4.071362	-0.385238	2.488793
H	2.829465	0.049654	3.661942
H	1.732610	2.805823	-1.679500
H	3.181795	1.809263	-1.805159
H	-2.645210	-1.056460	2.130037
H	-2.615111	0.184351	-2.356362
H	-4.265587	0.410581	1.605840
H	1.576142	-2.067847	3.105903
H	2.875067	-2.527719	1.991531
H	3.205030	-2.368636	3.710247
H	1.839274	-0.031556	-2.852248
H	0.366697	0.937440	-2.670791
H	1.662863	1.476687	-3.736875
H	-4.681202	1.155491	-3.258872
H	-6.332625	1.331523	0.685931
H	-6.560795	1.727369	-1.749011

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	1.912524
P2	O3	1.639695
P2	O4	1.587992
P2	O5	1.587353
O3	C10	1.347862
O4	C11	1.444859
O5	C12	1.444870
N6	N7	1.339203
N6	C9	1.412521
N6	C13	1.340138
N7	C10	1.301929
N8	C10	1.338387
N8	C13	1.309665
C9	C14	1.389061
C9	C15	1.389591
C11	C18	1.508481
C11	H21	1.091602
C11	H22	1.088494
C12	H23	1.088489
C12	H24	1.091678
C12	C19	1.508235
C13	H25	1.078029
C14	C16	1.386138
C14	H26	1.080757
C15	C17	1.386099
C15	H27	1.081809
C16	C20	1.387362
C16	H34	1.082076
C17	C20	1.387604
C17	H35	1.081945
C18	H30	1.090954
C18	H28	1.089181
C18	H29	1.090424
C19	H31	1.090489
C19	H33	1.090956
C19	H32	1.089033
C20	H36	1.081899

Solvation input


CPCM Dielectric	-0.02576000Eh
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	-1596.60032777	Eh
Nuclear Repulsion	1914.36802269	Eh
Electronic Energy	-3510.96835046	Eh
One Electron Energy	-5996.71780958	Eh
Two Electron Energy	2485.74945912	Eh
Potential Energy	-3188.13290888	Eh
Kinetic Energy	1591.53258111	Eh
Virial Ratio	2.00318419
Dispersion correction	-0.016475835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.21202	2.70316	-2.50886
y	3.74585	-2.68653	1.05932
z	-0.78280	1.27905	0.49625
μ [Debye]			7.03615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60032777	Eh
Final Single Point Energy	-1596.61680361
CPCM Dielectric	-0.02576	Eh
Nuclear Repulsion	1914.36802269	Eh
Dispersion correction	-0.016475835	Eh

Report data

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