Ethoprophos_CONF157_octanol

Title:	Ethoprophos_CONF157_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383938
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_CONF157_octanol
S	1.840938	-0.815082	0.432465
S	-0.868125	0.911604	0.989541
P	0.103169	-0.168723	-0.503826
O	-0.681171	-1.540088	-0.740201
O	0.246295	0.583170	-1.774011
C	2.741450	0.772632	0.612602
C	-2.054837	1.864598	-0.035582
C	3.554153	1.149106	-0.612027
C	-3.170401	1.043270	-0.657090
C	4.300736	2.455703	-0.386232
C	-4.059634	0.338302	0.352049
C	-0.998735	-2.473998	0.308869
C	-2.211681	-3.267826	-0.100512
H	3.385635	0.622450	1.480443
H	2.026617	1.552359	0.881621
H	-1.486616	2.407033	-0.789773
H	-2.459429	2.604977	0.657748
H	4.262214	0.349276	-0.839120
H	2.896519	1.243075	-1.477258
H	-3.771674	1.736585	-1.252517
H	-2.757437	0.324814	-1.368399
H	4.986622	2.386304	0.460138
H	3.612429	3.279556	-0.188563
H	4.888624	2.723356	-1.264891
H	-4.520715	1.051207	1.038696
H	-3.503505	-0.384154	0.951525
H	-4.863311	-0.201402	-0.150128
H	-1.187815	-1.943861	1.245916
H	-0.140242	-3.132155	0.460454
H	-2.039300	-3.820187	-1.024706
H	-2.441834	-3.991594	0.681944
H	-3.084744	-2.628132	-0.232555

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	1.834177
S1	P3	2.077080
S2	P3	2.083426
S2	C7	1.835037
P3	O5	1.482969
P3	O4	1.597406
O4	C12	1.439994
C6	H15	1.091481
C6	C8	1.517213
C6	H14	1.091181
C7	H17	1.092045
C7	C9	1.518333
C7	H16	1.088997
C8	C10	1.521698
C8	H19	1.090842
C8	H18	1.092085
C9	H21	1.092098
C9	H20	1.093960
C9	C11	1.518577
C10	H23	1.091592
C10	H22	1.091603
C10	H24	1.090547
C11	H25	1.091931
C11	H26	1.091143
C11	H27	1.090577
C12	H28	1.093094
C12	C13	1.506318
C12	H29	1.092318
C13	H30	1.090391
C13	H32	1.090359
C13	H31	1.090435

Solvation input


CPCM Dielectric	-0.02120192Eh
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	-1604.69195842	Eh
Nuclear Repulsion	1289.78794254	Eh
Electronic Energy	-2894.47990097	Eh
One Electron Energy	-4773.55493652	Eh
Two Electron Energy	1879.07503556	Eh
Potential Energy	-3205.00415690	Eh
Kinetic Energy	1600.31219848	Eh
Virial Ratio	2.00273682
Dispersion correction	-0.014004865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.82790	5.30843	-0.51946
y	3.40106	-3.49467	-0.09361
z	0.88703	0.72325	1.61028
μ [Debye]			4.30729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.69195842	Eh
Final Single Point Energy	-1604.70596329
CPCM Dielectric	-0.02120192	Eh
Nuclear Repulsion	1289.78794254	Eh
Dispersion correction	-0.014004865	Eh

Report data

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