Ethoprophos_CONF1022_octanol

Title:	Ethoprophos_CONF1022_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383963
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
Ethoprophos_CONF1022_octanol
S	1.477632	-0.622691	1.141634
S	-1.445063	0.722954	0.784712
P	-0.128170	-0.558108	-0.174489
O	-0.785216	-2.004738	0.016015
O	0.184381	-0.178974	-1.577547
C	2.327276	0.941315	0.697624
C	-2.685573	0.949976	-0.554354
C	3.291095	0.792220	-0.464273
C	-3.681782	2.028281	-0.157995
C	3.983131	2.110660	-0.774360
C	-3.075080	3.415426	-0.026972
C	-0.556315	-3.073397	-0.930425
C	0.803678	-3.707506	-0.779093
H	2.853545	1.233737	1.607280
H	1.576460	1.709508	0.507537
H	-3.192153	-0.001146	-0.717081
H	-2.163375	1.227757	-1.469630
H	4.033882	0.028783	-0.222847
H	2.753276	0.440344	-1.345045
H	-4.449509	2.039045	-0.936754
H	-4.192311	1.745490	0.765974
H	4.562592	2.470351	0.077175
H	3.262186	2.886870	-1.035771
H	4.667296	2.001932	-1.615758
H	-3.850622	4.159577	0.156307
H	-2.550512	3.703080	-0.940123
H	-2.363331	3.479518	0.796968
H	-0.706218	-2.703006	-1.945420
H	-1.344549	-3.795734	-0.722148
H	1.610483	-3.023096	-1.041242
H	0.968433	-4.069509	0.235572
H	0.867919	-4.563369	-1.452381

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	C6	1.834436
S1	P3	2.077246
S2	C7	1.839430
S2	P3	2.072533
P3	O5	1.486608
P3	O4	1.600231
O4	C12	1.445744
C6	C8	1.516964
C6	H14	1.090845
C6	H15	1.090861
C7	H17	1.089763
C7	H16	1.089833
C7	C9	1.520616
C8	C10	1.520971
C8	H18	1.092179
C8	H19	1.090333
C9	C11	1.519679
C9	H20	1.093612
C9	H21	1.092854
C10	H22	1.090992
C10	H24	1.089887
C10	H23	1.091146
C11	H25	1.090329
C11	H27	1.090675
C11	H26	1.091678
C12	H28	1.090814
C12	H29	1.089249
C12	C13	1.508170
C13	H31	1.089833
C13	H30	1.089988
C13	H32	1.090846

Solvation input


CPCM Dielectric	-0.01887283Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1604.69068236	Eh
Nuclear Repulsion	1270.14202984	Eh
Electronic Energy	-2874.83271220	Eh
One Electron Energy	-4734.61516577	Eh
Two Electron Energy	1859.78245356	Eh
Potential Energy	-3205.00475085	Eh
Kinetic Energy	1600.31406849	Eh
Virial Ratio	2.00273485
Dispersion correction	-0.012644244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.67262	-2.99708	-0.32446
y	8.77064	-8.83565	-0.06501
z	-7.67515	7.66852	-0.00663
μ [Debye]			0.84127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.69068236	Eh
Final Single Point Energy	-1604.7033266
CPCM Dielectric	-0.01887283	Eh
Nuclear Repulsion	1270.14202984	Eh
Dispersion correction	-0.012644244	Eh

Report data

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