Triazophos_CONF31_octanol

Title:	Triazophos_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390075
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_CONF31_octanol
S	2.464408	-0.815830	-1.724632
P	2.233127	0.066725	-0.039487
O	0.797438	0.815888	0.176535
O	2.437370	-0.807980	1.269819
O	3.077469	1.374847	0.263483
N	-2.389722	-0.178378	0.030898
N	-1.475112	0.800888	-0.067355
N	-0.484214	-1.158146	0.385611
C	-3.768587	0.093049	-0.114687
C	-0.368419	0.155440	0.156681
C	2.511650	-2.248451	1.288721
C	4.517905	1.365221	0.156279
C	-1.779193	-1.338017	0.301387
C	-4.673235	-0.952117	-0.265959
C	-4.211526	1.409643	-0.099450
C	-6.025539	-0.671884	-0.380491
C	-5.566840	1.673961	-0.228544
C	3.947185	-2.706791	1.289906
C	4.963169	2.024332	-1.123695
C	-6.480238	0.638918	-0.363349
H	1.997132	-2.551509	2.199745
H	1.966013	-2.665647	0.442642
H	4.877116	1.911193	1.027704
H	4.907348	0.346644	0.228596
H	-2.295107	-2.273804	0.441553
H	-4.345466	-1.982136	-0.305318
H	-3.509657	2.223423	0.015728
H	4.450926	-2.447909	0.358045
H	4.506496	-2.278257	2.122027
H	3.976015	-3.792428	1.392366
H	6.052510	2.074792	-1.138729
H	4.640736	1.460920	-1.998938
H	4.580553	3.042223	-1.202523
H	-6.724690	-1.489755	-0.495155
H	-5.906844	2.701144	-0.216044
H	-7.536868	0.851098	-0.459033

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	1.916274
P2	O5	1.586155
P2	O4	1.587799
P2	O3	1.633742
O3	C10	1.340078
O4	C11	1.442509
O5	C12	1.444452
N6	C9	1.412847
N6	C13	1.338160
N6	N7	1.343550
N7	C10	1.300602
N8	C10	1.338404
N8	C13	1.310121
C9	C14	1.390555
C9	C15	1.389189
C11	H22	1.089781
C11	C18	1.506930
C11	H21	1.089283
C12	H23	1.089266
C12	H24	1.092884
C12	C19	1.506991
C13	H25	1.077734
C14	H26	1.081629
C14	C16	1.385776
C15	H27	1.080798
C15	C17	1.386869
C16	H34	1.082069
C16	C20	1.387533
C17	H35	1.082065
C17	C20	1.387005
C18	H30	1.090842
C18	H29	1.090365
C18	H28	1.090477
C19	H31	1.090613
C19	H33	1.090280
C19	H32	1.089700
C20	H36	1.081962

Solvation input


CPCM Dielectric	-0.02680355Eh
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	-1596.60190531	Eh
Nuclear Repulsion	1865.88592307	Eh
Electronic Energy	-3462.48782838	Eh
One Electron Energy	-5899.83209408	Eh
Two Electron Energy	2437.34426570	Eh
Potential Energy	-3188.13747790	Eh
Kinetic Energy	1591.53557259	Eh
Virial Ratio	2.00318330
Dispersion correction	-0.015194120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.07360	-9.92326	-0.84966
y	-3.63616	2.46337	-1.17279
z	3.02750	-1.92483	1.10267
μ [Debye]			4.62665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60190531	Eh
Final Single Point Energy	-1596.61709943
CPCM Dielectric	-0.02680355	Eh
Nuclear Repulsion	1865.88592307	Eh
Dispersion correction	-0.015194120	Eh

Report data

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