Ethoprophos_CONF786_gas

Title:	Ethoprophos_CONF786_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383988
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_CONF786_gas
S	0.763569	0.758337	0.909312
S	-2.363672	-0.185448	0.075279
P	-0.358884	-0.509038	-0.338449
O	-0.277064	-1.947060	0.362964
O	0.047047	-0.372316	-1.755871
C	2.008991	1.395638	-0.270164
C	-2.686160	1.172601	-1.110050
C	3.165770	0.448961	-0.538855
C	-2.125650	2.528378	-0.712328
C	3.999922	0.126626	0.690242
C	-2.605817	3.026088	0.640016
C	0.960610	-2.646329	0.522993
C	1.347775	-3.406571	-0.725650
H	2.362681	2.318504	0.194599
H	1.499696	1.664584	-1.193740
H	-3.775842	1.208994	-1.165423
H	-2.320849	0.859552	-2.087248
H	2.782177	-0.463362	-1.000347
H	3.799653	0.918542	-1.296917
H	-1.034678	2.496166	-0.729086
H	-2.417758	3.235005	-1.494818
H	4.818296	-0.548899	0.442571
H	3.402392	-0.346706	1.470502
H	4.437623	1.029718	1.119001
H	-2.234745	4.031201	0.838445
H	-2.258319	2.379924	1.445383
H	-3.695701	3.061922	0.687195
H	0.801220	-3.327557	1.358495
H	1.749869	-1.949398	0.821834
H	2.258887	-3.975181	-0.537713
H	0.567507	-4.109223	-1.015233
H	1.531095	-2.737834	-1.565117

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	2.103104
S1	C6	1.829861
S2	P3	2.072452
S2	C7	1.831202
P3	O4	1.602056
P3	O5	1.480729
O4	C12	1.430533
C6	H14	1.092146
C6	C8	1.518726
C6	H15	1.088442
C7	H16	1.091695
C7	H17	1.089205
C7	C9	1.520028
C8	H19	1.094062
C8	C10	1.519996
C8	H18	1.091994
C9	C11	1.518917
C9	H20	1.091576
C9	H21	1.094047
C10	H23	1.090821
C10	H24	1.091326
C10	H22	1.089684
C11	H26	1.089449
C11	H27	1.091493
C11	H25	1.089642
C12	H28	1.089743
C12	H29	1.094508
C12	C13	1.512274
C13	H30	1.090304
C13	H32	1.088816
C13	H31	1.089218

Total SCF energy

	Value	Units
Total Energy	-1604.67089459	Eh
Nuclear Repulsion	1309.75262877	Eh
Electronic Energy	-2914.42352336	Eh
One Electron Energy	-4813.05428004	Eh
Two Electron Energy	1898.63075668	Eh
Potential Energy	-3205.02540911	Eh
Kinetic Energy	1600.35451452	Eh
Virial Ratio	2.00269714
Dispersion correction	-0.015138173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.21939	-11.61078	0.60861
y	5.58135	-5.29873	0.28262
z	-1.62065	1.80910	0.18845
μ [Debye]			1.77159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67089459	Eh
Final Single Point Energy	-1604.68603277
Nuclear Repulsion	1309.75262877	Eh
Dispersion correction	-0.015138173	Eh

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