Ethoprophos_CONF477_gas

Title:	Ethoprophos_CONF477_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384022
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_CONF477_gas
S	1.677180	-0.723412	1.087928
S	-0.999356	1.097547	1.411020
P	-0.121006	-0.294323	0.139160
O	-0.931939	-1.655002	0.395021
O	-0.047409	0.155237	-1.270207
C	2.619547	0.769540	0.605815
C	-2.109097	1.933778	0.222923
C	3.244601	0.664255	-0.774972
C	-3.286768	1.091406	-0.235479
C	4.046215	1.912084	-1.119662
C	-4.224668	1.890863	-1.128863
C	-1.104999	-2.602750	-0.670514
C	0.170888	-3.327437	-1.037704
H	3.383460	0.877827	1.377604
H	1.962461	1.637592	0.689763
H	-1.511965	2.274766	-0.622173
H	-2.453285	2.819020	0.761846
H	3.888716	-0.216602	-0.811273
H	2.458715	0.510615	-1.513775
H	-2.920017	0.222019	-0.783618
H	-3.823980	0.709895	0.634906
H	4.493248	1.825608	-2.109467
H	4.854926	2.083014	-0.407346
H	3.414858	2.801546	-1.123207
H	-5.062593	1.279570	-1.463179
H	-3.708987	2.256255	-2.017989
H	-4.636784	2.754831	-0.605149
H	-1.523849	-2.101461	-1.545549
H	-1.851643	-3.302742	-0.297430
H	0.621784	-3.809236	-0.170964
H	-0.054731	-4.099919	-1.773913
H	0.904670	-2.654462	-1.479465

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	1.830135
S1	P3	2.077920
S2	C7	1.828218
S2	P3	2.080007
P3	O4	1.604532
P3	O5	1.481160
O4	C12	1.436503
C6	C8	1.519326
C6	H14	1.091305
C6	H15	1.091936
C7	H16	1.089508
C7	H17	1.092042
C7	C9	1.518760
C8	C10	1.522653
C8	H18	1.091838
C8	H19	1.089519
C9	H21	1.091658
C9	H20	1.091236
C9	C11	1.522144
C10	H23	1.091157
C10	H22	1.089509
C10	H24	1.090764
C11	H26	1.090864
C11	H25	1.089754
C11	H27	1.091126
C12	H28	1.091976
C12	H29	1.089338
C12	C13	1.512576
C13	H31	1.090704
C13	H30	1.089346
C13	H32	1.089259

Total SCF energy

	Value	Units
Total Energy	-1604.67273051	Eh
Nuclear Repulsion	1285.59734002	Eh
Electronic Energy	-2890.27007053	Eh
One Electron Energy	-4764.86602745	Eh
Two Electron Energy	1874.59595692	Eh
Potential Energy	-3205.03201881	Eh
Kinetic Energy	1600.35928830	Eh
Virial Ratio	2.00269530
Dispersion correction	-0.013540525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90585	0.74278	-0.16306
y	4.84210	-4.84763	-0.00553
z	-13.16296	12.98380	-0.17916
μ [Debye]			0.61594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67273051	Eh
Final Single Point Energy	-1604.68627104
Nuclear Repulsion	1285.59734002	Eh
Dispersion correction	-0.013540525	Eh

Report data

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