Ethion_CONF215_gas

Title:	Ethion_CONF215_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384193
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H22O4P2S4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Ethion_CONF215_gas
S	-0.929494	1.225234	1.110475
S	0.930728	-1.220627	1.115062
S	-2.891463	-1.554063	1.095566
S	2.893745	1.557158	1.092039
P	-2.242693	-0.052226	0.085893
P	2.243260	0.053672	0.086023
O	-3.322225	1.014182	-0.427733
O	-1.497321	-0.352056	-1.286123
O	3.322001	-1.014452	-0.425697
O	1.496956	0.350832	-1.286038
C	0.000739	0.004222	2.073643
C	-4.334187	1.523587	0.448300
C	-1.350482	-1.665304	-1.840632
C	4.333166	-1.523406	0.451616
C	1.351916	1.662649	-1.844331
C	-5.490994	2.008427	-0.391894
C	-2.561791	-2.055566	-2.654666
C	5.489460	-2.011734	-0.387221
C	2.564031	2.049582	-2.658725
H	0.684454	0.577772	2.698839
H	-0.683262	-0.567195	2.700481
H	-4.659275	0.738718	1.136325
H	-3.912755	2.337372	1.044163
H	-0.453119	-1.609931	-2.454842
H	-1.165641	-2.386629	-1.042700
H	4.659296	-0.737589	1.138058
H	3.910570	-2.335376	1.049118
H	0.454917	1.606317	-2.458984
H	1.167168	2.386392	-1.048563
H	-6.261563	2.426851	0.255629
H	-5.181292	2.785049	-1.090348
H	-5.935167	1.191128	-0.958945
H	-3.444734	-2.154233	-2.023552
H	-2.770545	-1.324938	-3.435575
H	-2.386291	-3.019649	-3.133188
H	5.178843	-2.789541	-1.083939
H	5.934838	-1.196345	-0.956052
H	6.259355	-2.429735	0.261381
H	2.389640	3.012415	-3.140155
H	3.446652	2.149324	-2.027343
H	2.772644	1.316506	-3.437380

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	C11	1.812152
S1	P5	2.099086
S2	C11	1.812184
S2	P6	2.098928
S3	P5	1.922461
S4	P6	1.922412
P5	O7	1.602007
P5	O8	1.589939
P6	O10	1.589914
P6	O9	1.602008
O7	C12	1.432129
O8	C13	1.433060
O9	C14	1.432190
O10	C15	1.433036
C11	H20	1.089631
C11	H21	1.089633
C12	H23	1.093116
C12	H22	1.093197
C12	C16	1.509701
C13	H25	1.091408
C13	C17	1.510704
C13	H24	1.088844
C14	H26	1.093193
C14	H27	1.093111
C14	C18	1.509678
C15	H29	1.091413
C15	C19	1.510688
C15	H28	1.088843
C16	H30	1.090019
C16	H31	1.089447
C16	H32	1.089410
C17	H35	1.090523
C17	H34	1.089594
C17	H33	1.089784
C18	H38	1.090022
C18	H36	1.089441
C18	H37	1.089399
C19	H40	1.089776
C19	H41	1.089598
C19	H39	1.090520

Total SCF energy

	Value	Units
Total Energy	-2932.90596788	Eh
Nuclear Repulsion	2751.74329008	Eh
Electronic Energy	-5684.64925796	Eh
One Electron Energy	-9525.79348257	Eh
Two Electron Energy	3841.14422461	Eh
Potential Energy	-5858.72004530	Eh
Kinetic Energy	2925.81407743	Eh
Virial Ratio	2.00242390
Dispersion correction	-0.022179740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00341	0.00257	-0.00084
y	-0.03093	0.02955	-0.00137
z	-16.84158	16.19015	-0.65143
μ [Debye]			1.65581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90596788	Eh
Final Single Point Energy	-2932.92814762
Nuclear Repulsion	2751.74329008	Eh
Dispersion correction	-0.022179740	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License