Ethoprophos_CONF540_gas

Title:	Ethoprophos_CONF540_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384017
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_CONF540_gas
S	1.901295	-0.766447	1.052553
S	-0.735313	1.206890	1.148884
P	0.106740	-0.356603	0.072093
O	-0.792088	-1.612443	0.510979
O	0.240938	-0.107144	-1.381052
C	3.053835	0.163509	-0.019354
C	-1.938877	1.817502	-0.085752
C	3.016631	1.667623	0.182806
C	-3.184770	0.959683	-0.217457
C	4.040760	2.366305	-0.701102
C	-4.187982	1.584232	-1.177856
C	-0.547115	-2.901629	-0.073765
C	-1.341345	-3.102495	-1.344457
H	2.845314	-0.104921	-1.054422
H	4.037114	-0.238606	0.233233
H	-1.423399	1.927467	-1.039933
H	-2.192606	2.819531	0.266267
H	2.017049	2.042067	-0.044308
H	3.200799	1.898331	1.233920
H	-2.907065	-0.035073	-0.570377
H	-3.637088	0.822354	0.766571
H	3.849964	2.172681	-1.757462
H	5.055820	2.031412	-0.480908
H	4.012223	3.445659	-0.554563
H	-3.761220	1.707009	-2.174189
H	-4.512990	2.567305	-0.833330
H	-5.076611	0.961183	-1.275522
H	-0.839960	-3.623834	0.688245
H	0.522629	-3.040297	-0.256657
H	-1.030351	-2.404655	-2.119793
H	-1.185244	-4.115856	-1.716131
H	-2.408887	-2.974148	-1.166728

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	1.828155
S1	P3	2.085594
S2	P3	2.076787
S2	C7	1.829136
P3	O5	1.480496
P3	O4	1.605505
O4	C12	1.436641
C6	C8	1.518095
C6	H15	1.091941
C6	H14	1.089450
C7	C9	1.518371
C7	H16	1.090079
C7	H17	1.091951
C8	H19	1.091781
C8	H18	1.091308
C8	C10	1.522593
C9	C11	1.522781
C9	H20	1.091427
C9	H21	1.091678
C10	H23	1.091323
C10	H24	1.089630
C10	H22	1.090775
C11	H25	1.090816
C11	H27	1.089674
C11	H26	1.091220
C12	H29	1.094089
C12	H28	1.089953
C12	C13	1.511888
C13	H31	1.090601
C13	H32	1.089819
C13	H30	1.088505

Total SCF energy

	Value	Units
Total Energy	-1604.67348660	Eh
Nuclear Repulsion	1282.61381250	Eh
Electronic Energy	-2887.28729910	Eh
One Electron Energy	-4758.89212400	Eh
Two Electron Energy	1871.60482490	Eh
Potential Energy	-3205.02617468	Eh
Kinetic Energy	1600.35268808	Eh
Virial Ratio	2.00269990
Dispersion correction	-0.013414196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.42873	4.32994	-0.09880
y	4.92821	-5.05007	-0.12186
z	-11.65884	11.58064	-0.07820
μ [Debye]			0.44554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.6734866	Eh
Final Single Point Energy	-1604.68690079
Nuclear Repulsion	1282.6138125	Eh
Dispersion correction	-0.013414196	Eh

Report data

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