Triazophos_CONF85_octanol

Title:	Triazophos_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390042
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_CONF85_octanol
S	2.620286	-0.459475	-2.069015
P	2.550830	-0.219705	-0.175381
O	1.130444	0.359843	0.413335
O	2.839322	-1.532221	0.654791
O	3.527517	0.849338	0.476631
N	-2.099122	-0.290297	-0.138704
N	-1.129746	0.581378	0.182089
N	-0.259765	-1.444658	-0.223734
C	-3.454573	0.105223	-0.157391
C	-0.065873	-0.164344	0.115801
C	2.832154	-1.603370	2.102262
C	3.906819	2.076520	-0.180261
C	-1.559517	-1.491946	-0.379562
C	-4.428115	-0.761001	-0.642222
C	-3.805310	1.363083	0.317085
C	-5.755587	-0.364649	-0.637677
C	-5.137410	1.747819	0.307218
C	1.975875	-2.764037	2.536552
C	2.783009	3.079938	-0.254361
C	-6.118442	0.888434	-0.164620
H	3.867341	-1.735737	2.415359
H	2.468126	-0.673593	2.541255
H	4.730746	2.461104	0.418039
H	4.292780	1.844494	-1.174762
H	-2.127889	-2.366151	-0.651981
H	-4.173084	-1.738734	-1.027440
H	-3.049093	2.037981	0.691775
H	0.932657	-2.620765	2.257462
H	2.324898	-3.704159	2.110015
H	2.023376	-2.851982	3.622439
H	2.360435	3.286481	0.728956
H	3.179794	4.015567	-0.650048
H	1.982491	2.758166	-0.920737
H	-6.509217	-1.044328	-1.012763
H	-5.405314	2.728619	0.677624
H	-7.156829	1.192128	-0.165969

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	1.910017
P2	O3	1.643155
P2	O5	1.588046
P2	O4	1.579592
O3	C10	1.339579
O4	C11	1.449236
O5	C12	1.442689
N6	C13	1.339084
N6	C9	1.412102
N6	N7	1.342541
N7	C10	1.300892
N8	C10	1.338687
N8	C13	1.309914
C9	C15	1.389372
C9	C14	1.390392
C11	H21	1.089570
C11	H22	1.090741
C11	C18	1.506310
C12	H23	1.088450
C12	H24	1.091712
C12	C19	1.508406
C13	H25	1.077726
C14	C16	1.385387
C14	H26	1.081386
C15	C17	1.386582
C15	H27	1.080622
C16	H34	1.081948
C16	C20	1.387683
C17	H35	1.082101
C17	C20	1.386938
C18	H30	1.090478
C18	H29	1.089762
C18	H28	1.089368
C19	H32	1.090600
C19	H33	1.090148
C19	H31	1.090019
C20	H36	1.081887

Solvation input


CPCM Dielectric	-0.02945893Eh
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	-1596.60267109	Eh
Nuclear Repulsion	1885.12350808	Eh
Electronic Energy	-3481.72617918	Eh
One Electron Energy	-5938.24311101	Eh
Two Electron Energy	2456.51693183	Eh
Potential Energy	-3188.13557478	Eh
Kinetic Energy	1591.53290369	Eh
Virial Ratio	2.00318546
Dispersion correction	-0.015525067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.85422	1.21864	-1.63557
y	4.19256	-3.86772	0.32483
z	9.67113	-8.08976	1.58136
μ [Debye]			5.84134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60267109	Eh
Final Single Point Energy	-1596.61819616
CPCM Dielectric	-0.02945893	Eh
Nuclear Repulsion	1885.12350808	Eh
Dispersion correction	-0.015525067	Eh

Report data

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