Triazophos_CONF26_octanol

Title:	Triazophos_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390079
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_CONF26_octanol
S	2.595561	-1.279173	-1.775041
P	2.219873	-0.798494	0.040005
O	0.666754	-0.942709	0.531227
O	2.790031	-1.738818	1.184433
O	2.624159	0.662616	0.514450
N	-2.225123	0.493432	-0.324677
N	-1.557105	-0.466546	0.337071
N	-0.131641	0.860839	-0.771904
C	-3.633626	0.577838	-0.258080
C	-0.322941	-0.191775	0.032736
C	4.064326	-2.402017	1.065726
C	3.054729	1.719125	-0.367982
C	-1.357864	1.273103	-0.980729
C	-4.330783	-0.280606	0.582927
C	-4.315339	1.513052	-1.029317
C	-5.713643	-0.198762	0.646411
C	-5.696713	1.585215	-0.950734
C	5.231415	-1.446381	1.114503
C	2.592727	3.037867	0.193554
C	-6.404018	0.731332	-0.116159
H	4.091364	-3.090625	1.908418
H	4.077983	-2.993605	0.148167
H	4.143286	1.677497	-0.429974
H	2.654659	1.560268	-1.369055
H	-1.641446	2.119474	-1.584228
H	-3.804015	-1.007499	1.184366
H	-3.792956	2.185461	-1.696236
H	6.155574	-2.024340	1.150831
H	5.282513	-0.809466	0.230237
H	5.198393	-0.813814	2.001529
H	2.956045	3.841418	-0.447913
H	1.505308	3.098767	0.224667
H	2.982420	3.212073	1.196646
H	-6.251027	-0.871447	1.301961
H	-6.220401	2.315591	-1.553363
H	-7.482942	0.790927	-0.062116

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	1.914833
P2	O5	1.588517
P2	O4	1.587137
P2	O3	1.635321
O3	C10	1.338615
O4	C11	1.441441
O5	C12	1.442320
N6	N7	1.343769
N6	C9	1.412601
N6	C13	1.338069
N7	C10	1.300492
N8	C13	1.310417
N8	C10	1.338670
C9	C14	1.389333
C9	C15	1.390742
C11	H22	1.091823
C11	C18	1.509210
C11	H21	1.088596
C12	H23	1.091115
C12	H24	1.089697
C12	C19	1.505938
C13	H25	1.077485
C14	H26	1.080549
C14	C16	1.386734
C15	H27	1.081572
C15	C17	1.385488
C16	C20	1.386797
C16	H34	1.082143
C17	C20	1.387772
C17	H35	1.082063
C18	H29	1.090962
C18	H28	1.090608
C18	H30	1.089975
C19	H32	1.089567
C19	H33	1.090138
C19	H31	1.090493
C20	H36	1.081919

Solvation input


CPCM Dielectric	-0.02646458Eh
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	-1596.60162701	Eh
Nuclear Repulsion	1874.15289520	Eh
Electronic Energy	-3470.75452221	Eh
One Electron Energy	-5916.30457814	Eh
Two Electron Energy	2445.55005593	Eh
Potential Energy	-3188.14061286	Eh
Kinetic Energy	1591.53898585	Eh
Virial Ratio	2.00318097
Dispersion correction	-0.015337726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.15562	-7.75196	-0.59633
y	9.58571	-7.83162	1.75409
z	3.43137	-3.38219	0.04918
μ [Debye]			4.71082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60162701	Eh
Final Single Point Energy	-1596.61696474
CPCM Dielectric	-0.02646458	Eh
Nuclear Repulsion	1874.1528952	Eh
Dispersion correction	-0.015337726	Eh

Report data

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