Ethoprophos_CONF1148_gas

Title:	Ethoprophos_CONF1148_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384037
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_CONF1148_gas
S	1.604998	-0.088196	0.888083
S	-1.683551	-0.117158	0.456927
P	0.102964	-0.810571	-0.359292
O	0.042827	-2.356367	0.055801
O	0.304470	-0.498878	-1.791305
C	2.824062	0.479231	-0.357184
C	-1.596546	1.603067	-0.152412
C	2.543638	1.868316	-0.903721
C	-2.829263	2.367847	0.304383
C	2.585299	2.963748	0.148627
C	-2.794344	3.810470	-0.181540
C	-0.896283	-3.241657	-0.574548
C	-0.345131	-4.645646	-0.508117
H	2.875979	-0.256723	-1.156973
H	3.777101	0.453110	0.175114
H	-1.525235	1.585442	-1.239637
H	-0.689078	2.063891	0.245007
H	3.295397	2.072005	-1.672072
H	1.582504	1.860968	-1.419335
H	-3.727046	1.871724	-0.071548
H	-2.892711	2.344372	1.394410
H	2.394600	3.939868	-0.297030
H	3.560560	3.010974	0.636339
H	1.837124	2.803013	0.925915
H	-1.922851	4.340229	0.205753
H	-3.680992	4.353725	0.143945
H	-2.757388	3.862740	-1.270364
H	-1.063727	-2.942061	-1.611923
H	-1.852093	-3.174282	-0.049111
H	-0.170586	-4.955286	0.521782
H	-1.057906	-5.340814	-0.952543
H	0.592863	-4.727443	-1.056401

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	1.832698
S1	P3	2.081796
S2	C7	1.827030
S2	P3	2.082948
P3	O4	1.601688
P3	O5	1.479330
O4	C12	1.436317
C6	C8	1.518847
C6	H15	1.091928
C6	H14	1.088111
C7	H16	1.089704
C7	C9	1.520901
C7	H17	1.092611
C8	H18	1.094072
C8	H19	1.090729
C8	C10	1.519587
C9	H20	1.092463
C9	H21	1.092124
C9	C11	1.522663
C10	H22	1.089856
C10	H23	1.091434
C10	H24	1.090770
C11	H25	1.090936
C11	H27	1.090704
C11	H26	1.089592
C12	C13	1.509757
C12	H28	1.092677
C12	H29	1.092793
C13	H30	1.089511
C13	H31	1.090331
C13	H32	1.089559

Total SCF energy

	Value	Units
Total Energy	-1604.67146642	Eh
Nuclear Repulsion	1271.44604453	Eh
Electronic Energy	-2876.11751095	Eh
One Electron Energy	-4736.46467031	Eh
Two Electron Energy	1860.34715936	Eh
Potential Energy	-3205.01941422	Eh
Kinetic Energy	1600.34794780	Eh
Virial Ratio	2.00270161
Dispersion correction	-0.012931478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.32827	1.14726	-0.18100
y	13.14960	-12.90311	0.24649
z	-3.85800	3.95009	0.09209
μ [Debye]			0.81179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67146642	Eh
Final Single Point Energy	-1604.6843979
Nuclear Repulsion	1271.44604453	Eh
Dispersion correction	-0.012931478	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License