Ethoprophos_CONF1027_gas

Title:	Ethoprophos_CONF1027_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384049
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_CONF1027_gas
S	1.880019	-0.233290	0.979570
S	-1.028693	1.228230	1.007997
P	0.095481	-0.130534	-0.084952
O	-0.557280	-1.550769	0.283323
O	0.202230	0.185352	-1.526643
C	2.792668	1.169082	0.226995
C	-2.302848	1.653193	-0.233000
C	3.974486	0.706802	-0.610707
C	-3.367582	0.585718	-0.419275
C	3.592401	-0.123617	-1.825047
C	-4.448476	1.042501	-1.389871
C	-0.125091	-2.729566	-0.413049
C	-1.124430	-3.828388	-0.143452
H	3.121887	1.792609	1.057324
H	2.098815	1.759944	-0.371308
H	-1.801349	1.888572	-1.171372
H	-2.743505	2.578527	0.143608
H	4.508526	1.606567	-0.931257
H	4.672822	0.151505	0.020539
H	-2.904262	-0.330430	-0.789115
H	-3.807602	0.339149	0.548945
H	4.474568	-0.362749	-2.418542
H	2.884661	0.403736	-2.463264
H	3.125565	-1.063221	-1.531463
H	-4.951562	1.942713	-1.034086
H	-5.208784	0.272923	-1.519718
H	-4.032291	1.263136	-2.373676
H	0.870651	-3.012687	-0.058411
H	-0.052345	-2.525180	-1.483970
H	-0.804598	-4.743664	-0.641424
H	-1.209468	-4.036508	0.922383
H	-2.111381	-3.565495	-0.523114

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	2.080467
S1	C6	1.834651
S2	C7	1.828698
S2	P3	2.074740
P3	O5	1.479747
P3	O4	1.605861
O4	C12	1.435717
C6	C8	1.520573
C6	H14	1.089320
C6	H15	1.090191
C7	C9	1.519164
C7	H17	1.091904
C7	H16	1.089700
C8	H19	1.092932
C8	H18	1.094316
C8	C10	1.519936
C9	C11	1.522839
C9	H20	1.091226
C9	H21	1.091725
C10	H22	1.089789
C10	H24	1.089488
C10	H23	1.089182
C11	H25	1.090899
C11	H27	1.090762
C11	H26	1.089577
C12	H29	1.092674
C12	H28	1.094270
C12	C13	1.509560
C13	H31	1.089289
C13	H32	1.089646
C13	H30	1.089954

Total SCF energy

	Value	Units
Total Energy	-1604.67251305	Eh
Nuclear Repulsion	1280.67715258	Eh
Electronic Energy	-2885.34966563	Eh
One Electron Energy	-4755.05120197	Eh
Two Electron Energy	1869.70153635	Eh
Potential Energy	-3205.02443770	Eh
Kinetic Energy	1600.35192465	Eh
Virial Ratio	2.00269977
Dispersion correction	-0.013408729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.34218	4.24798	-0.09420
y	-3.96972	3.78120	-0.18852
z	-11.53243	11.51998	-0.01245
μ [Debye]			0.53661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67251305	Eh
Final Single Point Energy	-1604.68592178
Nuclear Repulsion	1280.67715258	Eh
Dispersion correction	-0.013408729	Eh

Report data

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