Triazophos_CONF54_octanol

Title:	Triazophos_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390061
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_CONF54_octanol
S	2.394740	-0.782611	-1.638828
P	2.257341	-0.334715	0.218655
O	0.751437	-0.403488	0.847189
O	2.989679	-1.278341	1.260874
O	2.725891	1.100122	0.698219
N	-2.262708	0.616010	-0.164822
N	-1.494871	-0.289513	0.460189
N	-0.236121	1.368208	-0.373138
C	-3.667127	0.477638	-0.196228
C	-0.306495	0.216618	0.305146
C	3.093521	-2.707539	1.085525
C	3.728709	1.875408	0.003795
C	-1.494899	1.596042	-0.656643
C	-4.291088	-0.325810	0.749834
C	-4.411337	1.144098	-1.162083
C	-5.670940	-0.454038	0.727816
C	-5.791915	1.017633	-1.161715
C	4.493465	-3.078842	0.669998
C	3.091254	2.912048	-0.886236
C	-6.427205	0.219138	-0.221024
H	2.836379	-3.144274	2.050152
H	2.361699	-3.061290	0.356537
H	4.324495	2.341118	0.787669
H	4.388155	1.219938	-0.568177
H	-1.881311	2.451369	-1.187584
H	-3.707286	-0.842905	1.498431
H	-3.930741	1.748877	-1.919795
H	5.231123	-2.715561	1.386474
H	4.580152	-4.164966	0.623392
H	4.736546	-2.678892	-0.314577
H	2.413840	3.558309	-0.327782
H	3.874114	3.539539	-1.314480
H	2.541014	2.454507	-1.707807
H	-6.154447	-1.082463	1.464200
H	-6.370841	1.540208	-1.911860
H	-7.504525	0.119576	-0.229747

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	1.915655
P2	O5	1.583754
P2	O4	1.585235
P2	O3	1.633258
O3	C10	1.340732
O4	C11	1.443654
O5	C12	1.445316
N6	C9	1.411569
N6	C13	1.338612
N6	N7	1.341709
N7	C10	1.300940
N8	C13	1.310269
N8	C10	1.338350
C9	C15	1.389566
C9	C14	1.389205
C11	H21	1.089663
C11	H22	1.091846
C11	C18	1.506775
C12	H23	1.089176
C12	C19	1.507689
C12	H24	1.091633
C13	H25	1.078331
C14	C16	1.385972
C14	H26	1.081022
C15	C17	1.386358
C15	H27	1.082062
C16	H34	1.082108
C16	C20	1.387588
C17	H35	1.082108
C17	C20	1.387835
C18	H29	1.090574
C18	H30	1.090154
C18	H28	1.090619
C19	H31	1.090144
C19	H32	1.090875
C19	H33	1.089535
C20	H36	1.081946

Solvation input


CPCM Dielectric	-0.02709912Eh
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	-1596.60254568	Eh
Nuclear Repulsion	1868.53228853	Eh
Electronic Energy	-3465.13483421	Eh
One Electron Energy	-5905.35870289	Eh
Two Electron Energy	2440.22386868	Eh
Potential Energy	-3188.14351444	Eh
Kinetic Energy	1591.54096876	Eh
Virial Ratio	2.00318030
Dispersion correction	-0.014943421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.69997	-6.65724	-0.95727
y	0.84850	-0.14209	0.70641
z	-0.78977	0.79709	0.00732
μ [Debye]			3.02402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60254568	Eh
Final Single Point Energy	-1596.6174891
CPCM Dielectric	-0.02709912	Eh
Nuclear Repulsion	1868.53228853	Eh
Dispersion correction	-0.014943421	Eh

Report data

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