Azinphos-ethyl_CONF212_octanol

Title:	Azinphos-ethyl_CONF212_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387476
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16N3O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Azinphos-ethyl_CONF212_octanol
S	1.422222	0.706986	-2.145276
S	3.780826	-0.785450	-0.420351
P	2.099984	0.135126	-0.262309
O	0.905836	-0.688443	0.427047
O	2.058582	1.499030	0.557062
O	-1.691239	-0.205929	-2.540778
N	-0.995292	1.219789	-0.924677
N	-1.018937	1.734643	0.318106
N	-1.763448	1.257267	1.192474
C	0.001009	1.808268	-1.778701
C	-2.609852	-0.406645	-0.357455
C	-1.765387	0.165358	-1.387267
C	-2.565946	0.168384	0.912567
C	-3.413889	-1.520371	-0.598109
C	-3.336104	-0.361575	1.949998
C	0.639976	-2.059910	0.069887
C	2.720167	1.663901	1.831886
C	-4.165011	-2.043714	0.432846
C	-4.126227	-1.463250	1.705282
C	-0.133169	-2.712987	1.185663
C	1.979743	1.003232	2.968750
H	-0.418252	2.051601	-2.753999
H	0.349032	2.723633	-1.309586
H	-3.441115	-1.968041	-1.582546
H	-3.293555	0.096509	2.929446
H	0.076607	-2.079509	-0.866023
H	1.583211	-2.584930	-0.097664
H	3.743734	1.290283	1.755727
H	2.767774	2.742037	1.974351
H	-4.789153	-2.909849	0.258632
H	-4.722178	-1.884657	2.503956
H	0.443259	-2.737051	2.110768
H	-1.081423	-2.211186	1.379443
H	-0.354955	-3.742852	0.903851
H	2.449355	1.300361	3.907395
H	0.935678	1.315643	3.003818
H	2.019693	-0.084279	2.914011

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	P3	2.081334
S1	C10	1.834951
S2	P3	1.922932
P3	O4	1.606072
P3	O5	1.591640
O4	C16	1.441932
O5	C17	1.445702
O6	C12	1.214059
N7	N8	1.345416
N7	C12	1.385229
N7	C10	1.438152
N8	N9	1.243665
N9	C13	1.381310
C10	H23	1.085855
C10	H22	1.089127
C11	C14	1.394552
C11	C12	1.449421
C11	C13	1.394827
C13	C15	1.396518
C14	C18	1.378746
C14	H24	1.081788
C15	H25	1.082114
C15	C19	1.377631
C16	C20	1.506393
C16	H27	1.092434
C16	H26	1.092564
C17	C21	1.509030
C17	H29	1.088549
C17	H28	1.092282
C18	C19	1.399120
C18	H30	1.081709
C19	H31	1.081953
C20	H32	1.090260
C20	H33	1.090202
C20	H34	1.090518
C21	H35	1.090814
C21	H36	1.090368
C21	H37	1.089620

Solvation input


CPCM Dielectric	-0.02877456Eh
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	-1994.76850097	Eh
Nuclear Repulsion	2355.61846131	Eh
Electronic Energy	-4350.38696227	Eh
One Electron Energy	-7427.83340982	Eh
Two Electron Energy	3077.44644755	Eh
Potential Energy	-3983.84338662	Eh
Kinetic Energy	1989.07488566	Eh
Virial Ratio	2.00286244
Dispersion correction	-0.023645636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.28791	2.91583	-2.37208
y	-7.92154	7.53863	-0.38292
z	16.53767	-14.76153	1.77614
μ [Debye]			7.59487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76850097	Eh
Final Single Point Energy	-1994.7921466
CPCM Dielectric	-0.02877456	Eh
Nuclear Repulsion	2355.61846131	Eh
Dispersion correction	-0.023645636	Eh

Report data

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