Triazophos_CONF29_octanol

Title:	Triazophos_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390078
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_CONF29_octanol
S	2.412377	-1.502349	-1.265087
P	2.163702	-0.494008	0.343337
O	0.622760	-0.423851	0.898381
O	2.805983	-1.031897	1.688323
O	2.610747	1.026638	0.354995
N	-2.295225	0.543671	-0.407940
N	-1.610573	-0.153992	0.513652
N	-0.204174	0.895987	-0.880525
C	-3.707805	0.560631	-0.402130
C	-0.378998	0.098346	0.180445
C	3.551356	-2.262462	1.791681
C	3.029977	1.760693	-0.813957
C	-1.438636	1.160938	-1.230483
C	-4.406278	1.164405	-1.442125
C	-4.390837	-0.032356	0.652616
C	-5.791651	1.179377	-1.413791
C	-5.777362	-0.015654	0.661986
C	5.007607	-2.055587	1.463445
C	4.528001	1.712478	-0.971460
C	-6.484436	0.590262	-0.365652
H	3.422871	-2.580875	2.825156
H	3.105177	-3.023465	1.149491
H	2.526502	1.374660	-1.700307
H	2.681650	2.779690	-0.650600
H	-1.735949	1.789336	-2.053838
H	-3.895174	1.621048	-2.278596
H	-3.849757	-0.502828	1.460969
H	5.546790	-2.988352	1.634268
H	5.150457	-1.776287	0.419271
H	5.456404	-1.289008	2.095583
H	4.818653	2.338137	-1.816549
H	5.039057	2.089617	-0.085299
H	4.877866	0.699377	-1.172451
H	-6.329415	1.652287	-2.224921
H	-6.303933	-0.479820	1.485534
H	-7.566193	0.602488	-0.351798

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	1.914581
P2	O4	1.584562
P2	O5	1.585039
P2	O3	1.639359
O3	C10	1.338522
O4	C11	1.442413
O5	C12	1.442581
N6	N7	1.343434
N6	C9	1.412694
N6	C13	1.338410
N7	C10	1.300568
N8	C13	1.310178
N8	C10	1.338825
C9	C15	1.389480
C9	C14	1.390682
C11	H21	1.089021
C11	C18	1.507051
C11	H22	1.091150
C12	H24	1.089207
C12	C19	1.507053
C12	H23	1.090011
C13	H25	1.077586
C14	C16	1.385744
C14	H26	1.081404
C15	H27	1.080530
C15	C17	1.386657
C16	C20	1.387661
C16	H34	1.082019
C17	C20	1.386769
C17	H35	1.082108
C18	H28	1.090848
C18	H29	1.090282
C18	H30	1.090257
C19	H31	1.090919
C19	H33	1.090494
C19	H32	1.090272
C20	H36	1.081915

Solvation input


CPCM Dielectric	-0.02564204Eh
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	-1596.60091323	Eh
Nuclear Repulsion	1867.74403413	Eh
Electronic Energy	-3464.34494736	Eh
One Electron Energy	-5903.63137572	Eh
Two Electron Energy	2439.28642836	Eh
Potential Energy	-3188.14847698	Eh
Kinetic Energy	1591.54756375	Eh
Virial Ratio	2.00317512
Dispersion correction	-0.015046245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.15511	-10.90630	-0.75119
y	2.81272	-1.71755	1.09517
z	-0.61837	0.08827	-0.53010
μ [Debye]			3.63459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60091323	Eh
Final Single Point Energy	-1596.61595947
CPCM Dielectric	-0.02564204	Eh
Nuclear Repulsion	1867.74403413	Eh
Dispersion correction	-0.015046245	Eh

Report data

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