Triazophos_CONF3_octanol

Title:	Triazophos_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390077
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_CONF3_octanol
S	1.884701	-0.793247	-1.902431
P	2.192937	-0.195371	-0.110499
O	1.451243	1.206858	0.308962
O	1.772711	-1.128011	1.096995
O	3.676638	0.195043	0.289237
N	-1.892445	0.932664	0.179363
N	-0.694539	0.334447	0.106526
N	-0.449055	2.530908	0.481901
C	-3.076344	0.191194	-0.016346
C	0.116893	1.334396	0.293700
C	1.375221	-2.509758	0.987830
C	4.637922	0.714985	-0.652708
C	-1.725516	2.241415	0.400871
C	-3.022040	-0.984335	-0.755440
C	-4.275302	0.634253	0.526521
C	-4.182706	-1.715314	-0.952493
C	-5.430886	-0.099809	0.306829
C	0.227652	-2.762694	1.930326
C	4.357802	2.144760	-1.042098
C	-5.390404	-1.275991	-0.428516
H	1.091746	-2.734608	-0.041655
H	2.241066	-3.122589	1.241700
H	5.594668	0.631608	-0.139930
H	4.669542	0.065773	-1.529842
H	-2.542631	2.940900	0.479928
H	-2.085232	-1.323231	-1.176455
H	-4.316818	1.532576	1.128509
H	-0.649938	-2.177089	1.656747
H	-0.043391	-3.817900	1.882247
H	0.493842	-2.535014	2.962877
H	4.289162	2.794603	-0.169693
H	5.179357	2.505115	-1.662593
H	3.441556	2.242079	-1.625404
H	-4.139130	-2.631420	-1.526748
H	-6.364909	0.246106	0.729407
H	-6.294197	-1.848698	-0.588936

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	1.914023
P2	O4	1.582545
P2	O5	1.585428
P2	O3	1.640824
O3	C10	1.340518
O4	C11	1.441922
O5	C12	1.442798
N6	C9	1.410566
N6	C13	1.337819
N6	N7	1.340950
N7	C10	1.301289
N8	C10	1.336921
N8	C13	1.311383
C9	C15	1.388707
C9	C14	1.389632
C11	H21	1.091217
C11	H22	1.090733
C11	C18	1.506383
C12	H24	1.091714
C12	C19	1.508094
C12	H23	1.088695
C13	H25	1.078520
C14	H26	1.081533
C14	C16	1.385751
C15	H27	1.082173
C15	C17	1.386537
C16	H34	1.082090
C16	C20	1.387837
C17	C20	1.387723
C17	H35	1.081956
C18	H30	1.090347
C18	H28	1.089928
C18	H29	1.090521
C19	H31	1.089999
C19	H33	1.090515
C19	H32	1.090790
C20	H36	1.081929

Solvation input


CPCM Dielectric	-0.02591217Eh
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	-1596.60271914	Eh
Nuclear Repulsion	1921.68396728	Eh
Electronic Energy	-3518.28668641	Eh
One Electron Energy	-6011.42244461	Eh
Two Electron Energy	2493.13575820	Eh
Potential Energy	-3188.16040512	Eh
Kinetic Energy	1591.55768599	Eh
Virial Ratio	2.00316987
Dispersion correction	-0.016164644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.39705	-0.07204	-1.46908
y	-6.27961	5.66216	-0.61745
z	2.50322	-2.05248	0.45073
μ [Debye]			4.20943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60271914	Eh
Final Single Point Energy	-1596.61888378
CPCM Dielectric	-0.02591217	Eh
Nuclear Repulsion	1921.68396728	Eh
Dispersion correction	-0.016164644	Eh

Report data

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