Triazophos_CONF21_octanol

Title:	Triazophos_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390084
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_CONF21_octanol
S	2.344647	-0.753192	-1.714519
P	2.261473	-0.309009	0.146862
O	0.768320	-0.476841	0.808995
O	3.075583	-1.193528	1.175745
O	2.718716	1.131978	0.615349
N	-2.265037	0.571076	-0.122121
N	-1.489451	-0.359480	0.457277
N	-0.242409	1.337062	-0.315357
C	-3.669704	0.433405	-0.156244
C	-0.303497	0.156035	0.313035
C	3.143831	-2.633383	1.080690
C	3.062940	2.201760	-0.290584
C	-1.504260	1.572425	-0.578880
C	-4.296439	-0.400640	0.760832
C	-4.412395	1.132745	-1.099913
C	-5.676919	-0.525479	0.731854
C	-5.792947	1.008779	-1.106805
C	4.521648	-3.051569	0.639127
C	4.550350	2.244796	-0.525105
C	-6.431053	0.179993	-0.194789
H	2.912926	-3.009476	2.076822
H	2.381477	-3.013838	0.397944
H	2.518480	2.088838	-1.228436
H	2.709497	3.111281	0.192879
H	-1.898173	2.447714	-1.069987
H	-3.716488	-0.943809	1.493777
H	-3.930256	1.761249	-1.836883
H	5.289392	-2.664306	1.309784
H	4.588705	-4.139908	0.647928
H	4.736269	-2.708712	-0.373135
H	4.787770	3.097662	-1.162268
H	5.101485	2.361686	0.408259
H	4.902444	1.343973	-1.028901
H	-6.163162	-1.177231	1.445823
H	-6.368867	1.556915	-1.840742
H	-7.508481	0.081945	-0.209114

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	1.915452
P2	O5	1.582718
P2	O4	1.582324
P2	O3	1.641979
O3	C10	1.339888
O4	C11	1.444602
O5	C12	1.443481
N6	C9	1.411810
N6	C13	1.337950
N6	N7	1.342822
N7	C10	1.301172
N8	C13	1.310385
N8	C10	1.339191
C9	C15	1.389668
C9	C14	1.389049
C11	H21	1.089515
C11	H22	1.091820
C11	C18	1.506067
C12	H24	1.088984
C12	C19	1.506400
C12	H23	1.090300
C13	H25	1.078186
C14	C16	1.386416
C14	H26	1.081011
C15	H27	1.081943
C15	C17	1.386124
C16	H34	1.082111
C16	C20	1.387471
C17	H35	1.082035
C17	C20	1.387746
C18	H29	1.090438
C18	H30	1.090086
C18	H28	1.090497
C19	H31	1.090745
C19	H33	1.090533
C19	H32	1.090221
C20	H36	1.081975

Solvation input


CPCM Dielectric	-0.02589007Eh
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	-1596.60312620	Eh
Nuclear Repulsion	1866.73218840	Eh
Electronic Energy	-3463.33531461	Eh
One Electron Energy	-5901.61562005	Eh
Two Electron Energy	2438.28030544	Eh
Potential Energy	-3188.14634209	Eh
Kinetic Energy	1591.54321589	Eh
Virial Ratio	2.00317925
Dispersion correction	-0.014838640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.56519	-8.85971	-1.29451
y	0.14595	0.73755	0.88350
z	-0.11868	0.10170	-0.01697
μ [Debye]			3.98392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.6031262	Eh
Final Single Point Energy	-1596.61796484
CPCM Dielectric	-0.02589007	Eh
Nuclear Repulsion	1866.7321884	Eh
Dispersion correction	-0.014838640	Eh

Report data

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