Triazophos_CONF76_octanol

Title:	Triazophos_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390046
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_CONF76_octanol
S	2.353976	-0.633495	-1.792581
P	2.347667	0.012843	0.010070
O	0.939904	0.730165	0.458133
O	2.644661	-0.999941	1.189580
O	3.347155	1.173993	0.405257
N	-2.250967	-0.197852	0.098388
N	-1.323549	0.773047	0.109492
N	-0.376307	-1.226098	0.474765
C	-3.617079	0.099213	-0.093718
C	-0.235086	0.099336	0.339889
C	2.769622	-2.425737	0.998473
C	3.514631	2.350948	-0.416935
C	-1.666512	-1.382430	0.315314
C	-4.499154	-0.906505	-0.471062
C	-4.068522	1.398564	0.100150
C	-5.842764	-0.608230	-0.632922
C	-5.413621	1.683738	-0.078424
C	2.718315	-3.076435	2.355116
C	4.831425	2.294249	-1.148617
C	-6.306797	0.685438	-0.439653
H	1.960527	-2.786018	0.363824
H	3.716871	-2.631273	0.498062
H	2.683678	2.457153	-1.117873
H	3.476779	3.198268	0.267529
H	-2.202011	-2.316213	0.367782
H	-4.154373	-1.915915	-0.652259
H	-3.380696	2.180575	0.390159
H	2.834271	-4.153891	2.236128
H	3.520954	-2.724274	3.003781
H	1.763339	-2.894180	2.848872
H	4.970416	3.221080	-1.706125
H	5.668923	2.190934	-0.457809
H	4.858668	1.466939	-1.858152
H	-6.526260	-1.395030	-0.924002
H	-5.762658	2.696866	0.072446
H	-7.355995	0.913425	-0.573256

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	1.915031
P2	O5	1.582219
P2	O4	1.582776
P2	O3	1.642287
O3	C10	1.338853
O4	C11	1.443964
O5	C12	1.445431
N6	C9	1.411175
N6	C13	1.338607
N6	N7	1.342711
N7	C10	1.300662
N8	C10	1.339743
N8	C13	1.309387
C9	C14	1.389933
C9	C15	1.389136
C11	H22	1.090842
C11	H21	1.089595
C11	C18	1.505497
C12	H24	1.089897
C12	H23	1.092280
C12	C19	1.507488
C13	H25	1.077712
C14	H26	1.081950
C14	C16	1.385805
C15	H27	1.081088
C15	C17	1.386544
C16	H34	1.082104
C16	C20	1.387896
C17	H35	1.082135
C17	C20	1.387391
C18	H30	1.090409
C18	H28	1.090191
C18	H29	1.090419
C19	H32	1.090547
C19	H33	1.090240
C19	H31	1.090481
C20	H36	1.081963

Solvation input


CPCM Dielectric	-0.02570663Eh
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	-1596.60317343	Eh
Nuclear Repulsion	1867.81368774	Eh
Electronic Energy	-3464.41686117	Eh
One Electron Energy	-5903.72555074	Eh
Two Electron Energy	2439.30868957	Eh
Potential Energy	-3188.15127201	Eh
Kinetic Energy	1591.54809859	Eh
Virial Ratio	2.00317620
Dispersion correction	-0.014707788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.79783	-5.31125	-1.51342
y	-1.66486	1.13809	-0.52677
z	2.75720	-2.30808	0.44912
μ [Debye]			4.23011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60317343	Eh
Final Single Point Energy	-1596.61788121
CPCM Dielectric	-0.02570663	Eh
Nuclear Repulsion	1867.81368774	Eh
Dispersion correction	-0.014707788	Eh

Report data

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