Triazophos_CONF20_octanol

Title:	Triazophos_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390085
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_CONF20_octanol
S	1.348116	-2.380743	0.446846
P	2.037488	-0.595033	0.423328
O	1.216243	0.475485	1.359347
O	3.489069	-0.346635	1.007149
O	2.152930	0.166378	-0.957814
N	-1.975029	0.875065	0.396766
N	-0.747150	0.413795	0.112806
N	-0.776713	1.366167	2.143454
C	-3.049960	0.684872	-0.497058
C	-0.086332	0.734487	1.188628
C	3.898364	-0.886728	2.284994
C	1.724473	-0.355160	-2.233819
C	-1.972736	1.435180	1.611604
C	-3.031598	-0.402503	-1.361447
C	-4.113646	1.578010	-0.499972
C	-4.097828	-0.598219	-2.225292
C	-5.180160	1.359613	-1.358364
C	4.837806	-2.047781	2.086667
C	1.123919	0.766390	-3.040263
C	-5.176698	0.274969	-2.223827
H	4.386010	-0.066100	2.810095
H	3.030276	-1.185539	2.876600
H	2.601456	-0.774051	-2.728711
H	1.003251	-1.159935	-2.086091
H	-2.851064	1.859945	2.071256
H	-2.199411	-1.093642	-1.354061
H	-4.114686	2.444262	0.148848
H	5.713469	-1.760208	1.503998
H	5.184165	-2.396919	3.059989
H	4.342942	-2.880503	1.587010
H	1.830173	1.583926	-3.187631
H	0.847710	0.384673	-4.023573
H	0.224285	1.160070	-2.567056
H	-4.085076	-1.445830	-2.897834
H	-6.010678	2.053209	-1.357653
H	-6.008274	0.113277	-2.896907

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	1.914301
P2	O4	1.584183
P2	O3	1.642128
P2	O5	1.581337
O3	C10	1.339003
O4	C11	1.446413
O5	C12	1.443526
N6	C13	1.337746
N6	N7	1.342047
N6	C9	1.410876
N7	C10	1.302658
N8	C13	1.310762
N8	C10	1.336914
C9	C14	1.389205
C9	C15	1.388932
C11	C18	1.506628
C11	H22	1.092182
C11	H21	1.089477
C12	H23	1.090636
C12	C19	1.506284
C12	H24	1.090710
C13	H25	1.078501
C14	H26	1.081787
C14	C16	1.386138
C15	H27	1.082294
C15	C17	1.386357
C16	H34	1.082090
C16	C20	1.387955
C17	H35	1.082052
C17	C20	1.387621
C18	H29	1.090513
C18	H30	1.089942
C18	H28	1.090407
C19	H32	1.090366
C19	H31	1.090356
C19	H33	1.090069
C20	H36	1.081989

Solvation input


CPCM Dielectric	-0.02597519Eh
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	-1596.60321741	Eh
Nuclear Repulsion	1910.72583906	Eh
Electronic Energy	-3507.32905647	Eh
One Electron Energy	-5989.36280208	Eh
Two Electron Energy	2482.03374560	Eh
Potential Energy	-3188.14644677	Eh
Kinetic Energy	1591.54322936	Eh
Virial Ratio	2.00317930
Dispersion correction	-0.016000323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.35908	-3.77240	-1.41332
y	-1.19718	1.79629	0.59911
z	-8.96201	8.02310	-0.93891
μ [Debye]			4.57380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60321741	Eh
Final Single Point Energy	-1596.61921774
CPCM Dielectric	-0.02597519	Eh
Nuclear Repulsion	1910.72583906	Eh
Dispersion correction	-0.016000323	Eh

Report data

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