Triazophos_CONF107_octanol

Title:	Triazophos_CONF107_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390098
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_CONF107_octanol
S	3.953171	-0.276232	-0.882800
P	2.281044	-0.114714	0.030605
O	1.145468	-0.993491	-0.764420
O	2.185027	-0.589798	1.541604
O	1.620595	1.315353	0.215863
N	-2.118745	-0.576468	-0.097503
N	-0.996336	-0.128108	-0.674569
N	-0.602168	-2.054038	0.398444
C	-3.328120	0.146118	-0.210820
C	-0.133071	-1.043660	-0.342527
C	3.067712	-1.587132	2.101161
C	1.409582	2.208157	-0.902819
C	-1.863315	-1.729511	0.537504
C	-4.455662	-0.256244	0.495940
C	-3.375470	1.265897	-1.032134
C	-5.631966	0.465268	0.369174
C	-4.558374	1.980165	-1.143404
C	2.761171	-2.980323	1.612268
C	2.484702	3.262421	-0.956729
C	-5.691572	1.584988	-0.448101
H	4.101371	-1.311381	1.884400
H	2.918229	-1.508911	3.176627
H	1.360323	1.650880	-1.840556
H	0.429288	2.652123	-0.736382
H	-2.603699	-2.301937	1.071530
H	-4.437826	-1.117308	1.149638
H	-2.499792	1.581823	-1.580780
H	3.399632	-3.684746	2.147131
H	1.724856	-3.257145	1.802326
H	2.965856	-3.097871	0.547637
H	2.253485	3.962438	-1.760680
H	2.536993	3.828811	-0.026605
H	3.464151	2.829933	-1.159397
H	-6.506464	0.145933	0.920508
H	-4.588321	2.852930	-1.782370
H	-6.612420	2.145468	-0.539163

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	1.912173
P2	O3	1.641294
P2	O5	1.586066
P2	O4	1.586834
O3	C10	1.347283
O4	C11	1.444615
O5	C12	1.446746
N6	C9	1.413350
N6	N7	1.339341
N6	C13	1.340890
N7	C10	1.301428
N8	C10	1.337892
N8	C13	1.309636
C9	C15	1.389498
C9	C14	1.390236
C11	H21	1.091547
C11	H22	1.088619
C11	C18	1.507967
C12	C19	1.506739
C12	H23	1.091941
C12	H24	1.088937
C13	H25	1.077508
C14	H26	1.081236
C14	C16	1.385763
C15	H27	1.080571
C15	C17	1.386298
C16	C20	1.387539
C16	H34	1.081985
C17	H35	1.082078
C17	C20	1.386993
C18	H30	1.090483
C18	H29	1.089358
C18	H28	1.090836
C19	H33	1.089697
C19	H31	1.090790
C19	H32	1.090258
C20	H36	1.081846

Solvation input


CPCM Dielectric	-0.02644569Eh
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	-1596.60129338	Eh
Nuclear Repulsion	1906.97706122	Eh
Electronic Energy	-3503.57835460	Eh
One Electron Energy	-5981.69434742	Eh
Two Electron Energy	2478.11599281	Eh
Potential Energy	-3188.13398639	Eh
Kinetic Energy	1591.53269301	Eh
Virial Ratio	2.00318473
Dispersion correction	-0.016200237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.63294	0.91278	-2.72015
y	5.58606	-5.07982	0.50624
z	3.64433	-2.71972	0.92461
μ [Debye]			7.41509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60129338	Eh
Final Single Point Energy	-1596.61749362
CPCM Dielectric	-0.02644569	Eh
Nuclear Repulsion	1906.97706122	Eh
Dispersion correction	-0.016200237	Eh

Report data

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