Triazophos_CONF22_octanol

Title:	Triazophos_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390083
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_CONF22_octanol
S	2.314415	-0.832797	-1.669194
P	2.245013	-0.319902	0.175393
O	0.753262	-0.457999	0.853366
O	3.064654	-1.168654	1.230134
O	2.707800	1.134728	0.592298
N	-2.270496	0.580432	-0.127437
N	-1.506506	-0.319895	0.513568
N	-0.234047	1.292975	-0.383131
C	-3.676794	0.448409	-0.160513
C	-0.312577	0.160722	0.327571
C	3.145558	-2.610313	1.174528
C	3.039142	2.180107	-0.346924
C	-1.492010	1.531281	-0.658757
C	-4.281204	-0.587397	0.541267
C	-4.448805	1.346862	-0.889235
C	-5.661679	-0.716250	0.512118
C	-5.827036	1.206181	-0.905309
C	4.506696	-3.031052	0.687604
C	4.526626	2.236919	-0.576011
C	-6.441699	0.175829	-0.208025
H	2.961931	-2.955423	2.190763
H	2.357768	-3.018516	0.538815
H	2.500116	2.028237	-1.282336
H	2.670244	3.099528	0.105387
H	-1.861116	2.370549	-1.224815
H	-3.684989	-1.288435	1.107484
H	-4.001459	2.158108	-1.447033
H	4.579404	-4.118832	0.715766
H	4.679267	-2.709487	-0.338964
H	5.298273	-2.627303	1.318723
H	4.894289	1.323163	-1.044450
H	4.754917	3.068983	-1.243456
H	5.071455	2.396641	0.354751
H	-6.126113	-1.525018	1.060839
H	-6.420444	1.910681	-1.473019
H	-7.518338	0.070869	-0.225973

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	1.915823
P2	O5	1.582381
P2	O4	1.582615
P2	O3	1.644396
O3	C10	1.339884
O4	C11	1.444998
O5	C12	1.443864
N6	C9	1.412869
N6	C13	1.338826
N6	N7	1.343561
N7	C10	1.300405
N8	C13	1.309668
N8	C10	1.339127
C9	C15	1.390775
C9	C14	1.389497
C11	H21	1.088831
C11	H22	1.091501
C11	C18	1.505594
C12	H24	1.089039
C12	C19	1.506093
C12	H23	1.090234
C13	H25	1.077512
C14	H26	1.080522
C14	C16	1.386782
C15	H27	1.081377
C15	C17	1.385486
C16	C20	1.386666
C16	H34	1.082081
C17	H35	1.082011
C17	C20	1.387675
C18	H28	1.090571
C18	H29	1.089508
C18	H30	1.089917
C19	H32	1.090839
C19	H31	1.090670
C19	H33	1.090260
C20	H36	1.081892

Solvation input


CPCM Dielectric	-0.02554365Eh
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	-1596.60237505	Eh
Nuclear Repulsion	1867.79602016	Eh
Electronic Energy	-3464.39839521	Eh
One Electron Energy	-5903.71765725	Eh
Two Electron Energy	2439.31926204	Eh
Potential Energy	-3188.14428718	Eh
Kinetic Energy	1591.54191213	Eh
Virial Ratio	2.00317960
Dispersion correction	-0.014817120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.57747	-8.79409	-1.21662
y	0.23124	0.66166	0.89290
z	-0.35275	0.25823	-0.09452
μ [Debye]			3.84339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60237505	Eh
Final Single Point Energy	-1596.61719217
CPCM Dielectric	-0.02554365	Eh
Nuclear Repulsion	1867.79602016	Eh
Dispersion correction	-0.014817120	Eh

Report data

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