Ethion_CONF70_octanol

Title:	Ethion_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384119
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_CONF70_octanol
S	-0.501137	-1.419360	1.104461
S	0.498781	1.484820	0.963952
S	-3.303466	0.510495	0.973264
S	3.301597	-0.413099	1.252115
P	-2.141008	-0.694989	0.021302
P	2.232700	0.685735	0.090184
O	-1.449971	-0.148706	-1.306349
O	-2.777612	-2.060909	-0.511207
O	1.744513	0.043758	-1.281912
O	2.885363	2.026827	-0.480557
C	-0.022569	0.088907	1.991002
C	-1.962904	0.965537	-2.060930
C	-3.887705	-2.722815	0.126003
C	2.058303	-1.299619	-1.697026
C	3.536264	2.974227	0.390644
C	-3.170356	0.588306	-2.882313
C	-3.487492	-3.468096	1.374822
C	3.349631	-1.342844	-2.473609
C	3.436302	4.339012	-0.239501
H	-0.860020	0.448151	2.589098
H	0.781366	-0.201773	2.667487
H	-2.189023	1.791432	-1.384034
H	-1.133554	1.272796	-2.696287
H	-4.670943	-1.992470	0.338557
H	-4.267335	-3.408630	-0.629929
H	2.099127	-1.959233	-0.828964
H	1.214549	-1.610901	-2.311400
H	3.067231	2.973434	1.377857
H	4.576176	2.668555	0.515345
H	-2.957869	-0.248988	-3.547298
H	-4.024734	0.329511	-2.255325
H	-3.461760	1.439805	-3.498742
H	-4.347385	-4.035336	1.733608
H	-2.679824	-4.174294	1.181550
H	-3.180488	-2.795746	2.176137
H	4.200601	-1.058896	-1.853480
H	3.520861	-2.360200	-2.828217
H	3.317584	-0.686817	-3.343889
H	3.903885	4.362637	-1.224232
H	2.398387	4.658284	-0.337197
H	3.951891	5.063360	0.391576

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	1.813795
S1	P5	2.094546
S2	C11	1.809754
S2	P6	2.099639
S3	P5	1.926326
S4	P6	1.923554
P5	O8	1.598302
P5	O7	1.593303
P6	O10	1.596948
P6	O9	1.591574
O7	C12	1.440149
O8	C13	1.440994
O9	C14	1.440641
O10	C15	1.442300
C11	H21	1.090155
C11	H20	1.090000
C12	H22	1.091522
C12	C16	1.508282
C12	H23	1.088994
C13	H24	1.091808
C13	H25	1.088988
C13	C17	1.508364
C14	H26	1.091004
C14	C18	1.507474
C14	H27	1.089161
C15	H28	1.092969
C15	H29	1.091056
C15	C19	1.506557
C16	H30	1.090145
C16	H32	1.090849
C16	H31	1.090894
C17	H35	1.090143
C17	H33	1.090827
C17	H34	1.090136
C18	H36	1.090567
C18	H37	1.090908
C18	H38	1.090315
C19	H39	1.090361
C19	H40	1.090297
C19	H41	1.090307

Solvation input


CPCM Dielectric	-0.02005164Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2932.92737327	Eh
Nuclear Repulsion	2750.06727124	Eh
Electronic Energy	-5682.99464451	Eh
One Electron Energy	-9523.50404571	Eh
Two Electron Energy	3840.50940120	Eh
Potential Energy	-5858.69601144	Eh
Kinetic Energy	2925.76863818	Eh
Virial Ratio	2.00244679
Dispersion correction	-0.022445754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.09328	0.72140	-0.37188
y	0.21893	-0.25810	-0.03917
z	-13.40107	12.58828	-0.81279
μ [Debye]			2.27410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.92737327	Eh
Final Single Point Energy	-2932.94981902
CPCM Dielectric	-0.02005164	Eh
Nuclear Repulsion	2750.06727124	Eh
Dispersion correction	-0.022445754	Eh

Report data

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