Ethoprophos_CONF685_gas

Title:	Ethoprophos_CONF685_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384003
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_CONF685_gas
S	1.153715	0.661545	0.563573
S	-1.925792	-0.359600	0.582565
P	-0.101887	-0.706173	-0.366068
O	0.375685	-2.104861	0.260977
O	-0.135509	-0.646649	-1.844541
C	2.636217	0.507523	-0.506724
C	-2.653701	0.850449	-0.586864
C	3.447273	1.793199	-0.455694
C	-2.052917	2.244838	-0.531169
C	3.972307	2.141207	0.929128
C	-2.154283	2.911017	0.830663
C	0.120084	-3.340867	-0.422051
C	-1.318494	-3.795418	-0.306075
H	2.301925	0.306541	-1.524035
H	3.227252	-0.340934	-0.160800
H	-3.708954	0.873011	-0.306992
H	-2.586759	0.428898	-1.588524
H	4.287728	1.671113	-1.144477
H	2.844243	2.614662	-0.848445
H	-1.011490	2.208439	-0.855355
H	-2.580464	2.846154	-1.277628
H	3.163625	2.345583	1.632054
H	4.603214	3.029025	0.893997
H	4.569104	1.326484	1.342026
H	-1.761705	3.926885	0.795034
H	-1.587262	2.365019	1.584013
H	-3.190031	2.968724	1.170209
H	0.787746	-4.060828	0.050501
H	0.412255	-3.250994	-1.470141
H	-1.639833	-3.841218	0.733926
H	-1.998310	-3.136361	-0.844087
H	-1.414873	-4.794050	-0.733589

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	2.076396
S1	C6	1.834958
S2	P3	2.084861
S2	C7	1.833476
P3	O4	1.605487
P3	O5	1.480053
O4	C12	1.435120
C6	H14	1.089526
C6	H15	1.090351
C6	C8	1.520980
C7	H16	1.091969
C7	H17	1.088811
C7	C9	1.519330
C8	H18	1.093477
C8	H19	1.092108
C8	C10	1.521349
C9	H20	1.091326
C9	H21	1.094115
C9	C11	1.519426
C10	H23	1.089724
C10	H24	1.091066
C10	H22	1.090798
C11	H25	1.089667
C11	H26	1.089570
C11	H27	1.091511
C12	H28	1.089689
C12	H29	1.091757
C12	C13	1.513134
C13	H30	1.089476
C13	H32	1.090561
C13	H31	1.089019

Total SCF energy

	Value	Units
Total Energy	-1604.67056785	Eh
Nuclear Repulsion	1289.57685348	Eh
Electronic Energy	-2894.24742134	Eh
One Electron Energy	-4772.88220708	Eh
Two Electron Energy	1878.63478574	Eh
Potential Energy	-3205.02074179	Eh
Kinetic Energy	1600.35017394	Eh
Virial Ratio	2.00269966
Dispersion correction	-0.013373109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.21703	-4.00131	0.21572
y	8.22485	-8.28052	-0.05568
z	-1.07086	1.07191	0.00105
μ [Debye]			0.56629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67056785	Eh
Final Single Point Energy	-1604.68394096
Nuclear Repulsion	1289.57685348	Eh
Dispersion correction	-0.013373109	Eh

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