Ethoprophos_CONF765_gas

Title:	Ethoprophos_CONF765_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383992
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_CONF765_gas
S	1.791781	-0.435287	0.429316
S	-0.890495	1.345688	0.856665
P	-0.193562	-0.319936	-0.177146
O	-0.824388	-1.576541	0.598568
O	-0.441130	-0.270890	-1.635980
C	2.469869	0.941843	-0.573554
C	-2.267226	1.843067	-0.237912
C	3.990203	0.890788	-0.565991
C	-3.487482	0.943343	-0.150316
C	4.614107	1.078618	0.809098
C	-4.640400	1.485790	-0.984607
C	-1.067477	-2.811298	-0.093564
C	0.199715	-3.586520	-0.378079
H	2.106874	1.882411	-0.156997
H	2.086460	0.842233	-1.588102
H	-1.889859	1.905215	-1.258170
H	-2.509458	2.857428	0.086360
H	4.323493	-0.051284	-1.007004
H	4.339091	1.681578	-1.235380
H	-3.223944	-0.057228	-0.498231
H	-3.791021	0.840938	0.893329
H	4.346352	0.272139	1.492556
H	4.290528	2.015413	1.264802
H	5.701523	1.101070	0.741929
H	-4.362524	1.577274	-2.035489
H	-4.955748	2.471436	-0.638284
H	-5.506786	0.827069	-0.930209
H	-1.613867	-2.615410	-1.018302
H	-1.722759	-3.374547	0.569731
H	0.836762	-3.070737	-1.095590
H	0.774909	-3.758889	0.531059
H	-0.059126	-4.557338	-0.802206

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	2.079108
S1	C6	1.833586
S2	P3	2.080573
S2	C7	1.827805
P3	O5	1.480504
P3	O4	1.605842
O4	C12	1.436233
C6	H15	1.089143
C6	H14	1.090850
C6	C8	1.521210
C7	C9	1.518618
C7	H17	1.092134
C7	H16	1.089585
C8	H19	1.093231
C8	C10	1.521646
C8	H18	1.092279
C9	C11	1.522994
C9	H20	1.091622
C9	H21	1.091704
C10	H24	1.089720
C10	H23	1.090850
C10	H22	1.090512
C11	H26	1.091275
C11	H25	1.090843
C11	H27	1.089723
C12	H29	1.089314
C12	H28	1.091812
C12	C13	1.512512
C13	H31	1.089537
C13	H30	1.089350
C13	H32	1.090582

Total SCF energy

	Value	Units
Total Energy	-1604.67158827	Eh
Nuclear Repulsion	1273.26036267	Eh
Electronic Energy	-2877.93195094	Eh
One Electron Energy	-4740.19566916	Eh
Two Electron Energy	1862.26371822	Eh
Potential Energy	-3205.01489491	Eh
Kinetic Energy	1600.34330664	Eh
Virial Ratio	2.00270460
Dispersion correction	-0.012822092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61837	0.58743	-0.03094
y	0.97554	-0.95872	0.01682
z	-5.20847	5.20472	-0.00375
μ [Debye]			0.09001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67158827	Eh
Final Single Point Energy	-1604.68441037
Nuclear Repulsion	1273.26036267	Eh
Dispersion correction	-0.012822092	Eh

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