Triazophos_CONF30_octanol

Title:	Triazophos_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390076
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_CONF30_octanol
S	1.394419	-2.087963	1.241085
P	1.966021	-0.338720	0.714375
O	1.120154	0.921925	1.325248
O	3.357104	0.187886	1.262717
O	2.024636	-0.028171	-0.842421
N	-2.066470	1.049940	0.269721
N	-0.852749	0.483660	0.166014
N	-0.836065	2.087324	1.732954
C	-3.135975	0.635726	-0.552130
C	-0.172743	1.140854	1.060291
C	4.473569	-0.681952	1.534553
C	1.385044	-0.824693	-1.860960
C	-2.031668	2.006759	1.204814
C	-2.864973	-0.073470	-1.715572
C	-4.446392	0.932267	-0.194971
C	-3.914264	-0.481520	-2.524403
C	-5.483642	0.529913	-1.021676
C	5.231811	-1.045005	0.282756
C	2.379474	-1.745964	-2.520068
C	-5.225331	-0.179007	-2.186275
H	5.101801	-0.117856	2.221725
H	4.121955	-1.573529	2.057624
H	0.554690	-1.387650	-1.435179
H	0.975111	-0.109797	-2.573437
H	-2.877654	2.622856	1.463184
H	-1.845167	-0.303242	-1.991064
H	-4.673832	1.459671	0.721905
H	6.130390	-1.595948	0.561758
H	4.649034	-1.683412	-0.381444
H	5.542142	-0.157519	-0.268645
H	2.754027	-2.495856	-1.822943
H	1.888085	-2.270784	-3.340428
H	3.225100	-1.196874	-2.934770
H	-3.699446	-1.036781	-3.427921
H	-6.502285	0.763999	-0.741562
H	-6.040652	-0.498428	-2.821386

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	1.914159
P2	O4	1.585277
P2	O5	1.588550
P2	O3	1.636424
O3	C10	1.337802
O4	C11	1.441183
O5	C12	1.442549
N6	C9	1.410976
N6	C13	1.338325
N6	N7	1.343334
N7	C10	1.301554
N8	C10	1.337265
N8	C13	1.309538
C9	C15	1.390213
C9	C14	1.389244
C11	C18	1.507891
C11	H21	1.088616
C11	H22	1.091854
C12	H24	1.089378
C12	C19	1.507334
C12	H23	1.089815
C13	H25	1.077972
C14	H26	1.081062
C14	C16	1.386263
C15	H27	1.081918
C15	C17	1.386080
C16	H34	1.082038
C16	C20	1.387350
C17	C20	1.387654
C17	H35	1.082078
C18	H30	1.089945
C18	H29	1.090117
C18	H28	1.090332
C19	H31	1.090234
C19	H32	1.090821
C19	H33	1.090211
C20	H36	1.081732

Solvation input


CPCM Dielectric	-0.02782611Eh
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	-1596.60241777	Eh
Nuclear Repulsion	1910.23762735	Eh
Electronic Energy	-3506.84004512	Eh
One Electron Energy	-5988.14975086	Eh
Two Electron Energy	2481.30970574	Eh
Potential Energy	-3188.15461386	Eh
Kinetic Energy	1591.55219609	Eh
Virial Ratio	2.00317314
Dispersion correction	-0.016438518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.98002	-8.02579	-1.04577
y	-7.84479	7.78928	-0.05551
z	-14.59177	12.75369	-1.83808
μ [Debye]			5.37711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60241777	Eh
Final Single Point Energy	-1596.61885629
CPCM Dielectric	-0.02782611	Eh
Nuclear Repulsion	1910.23762735	Eh
Dispersion correction	-0.016438518	Eh

Report data

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