Ethion_CONF75_octanol

Title:	Ethion_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384117
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_CONF75_octanol
S	-0.691254	-1.332363	0.878999
S	0.408779	1.527152	0.716026
S	-3.612452	0.302309	1.496989
S	3.347338	-0.088299	1.354137
P	-2.557397	-0.644456	0.199982
P	2.260179	0.824385	0.050065
O	-2.286065	0.235451	-1.097819
O	-3.140814	-1.998634	-0.412860
O	1.850616	-0.013449	-1.244060
O	2.869781	2.149671	-0.602287
C	-0.118111	0.142738	1.757965
C	-1.602748	-0.261012	-2.267223
C	-4.014775	-2.895469	0.301834
C	2.814100	-0.792272	-1.985336
C	3.765278	3.038351	0.093904
C	-1.085964	0.917179	-3.051105
C	-3.271152	-3.789834	1.262926
C	2.118315	-1.996016	-2.564070
C	3.064670	3.898036	1.117824
H	-0.911543	0.523932	2.402645
H	0.706901	-0.174823	2.397678
H	-0.783207	-0.918971	-1.972409
H	-2.306958	-0.845565	-2.860916
H	-4.783319	-2.316317	0.817562
H	-4.502129	-3.482528	-0.475171
H	3.228375	-0.159036	-2.770605
H	3.630975	-1.098828	-1.328962
H	4.565968	2.455935	0.553669
H	4.205074	3.653592	-0.689568
H	-0.589301	0.557218	-3.952402
H	-1.895999	1.577959	-3.360212
H	-0.365004	1.498259	-2.477883
H	-3.973655	-4.510182	1.683920
H	-2.479741	-4.349381	0.763749
H	-2.836509	-3.232083	2.092188
H	2.838691	-2.583448	-3.133896
H	1.710586	-2.634997	-1.780436
H	1.312407	-1.712448	-3.241414
H	2.244064	4.464691	0.677820
H	2.677727	3.314350	1.952680
H	3.782727	4.612082	1.522377

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	1.810248
S1	P5	2.101611
S2	C11	1.811036
S2	P6	2.089274
S3	P5	1.921388
S4	P6	1.927566
P5	O7	1.591271
P5	O8	1.596793
P6	O10	1.597986
P6	O9	1.595139
O7	C12	1.442534
O8	C13	1.441842
O9	C14	1.443730
O10	C15	1.440954
C11	H21	1.091202
C11	H20	1.091080
C12	H23	1.090910
C12	C16	1.506543
C12	H22	1.091546
C13	H24	1.091811
C13	H25	1.088985
C13	C17	1.508828
C14	H26	1.090532
C14	C18	1.506004
C14	H27	1.091828
C15	H29	1.088931
C15	H28	1.091649
C15	C19	1.509411
C16	H30	1.090221
C16	H31	1.090107
C16	H32	1.089046
C17	H35	1.089806
C17	H33	1.090710
C17	H34	1.090230
C18	H37	1.090239
C18	H38	1.090272
C18	H36	1.090284
C19	H39	1.089998
C19	H41	1.090473
C19	H40	1.089678

Solvation input


CPCM Dielectric	-0.02164891Eh
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	-2932.92894090	Eh
Nuclear Repulsion	2733.31740720	Eh
Electronic Energy	-5666.24634810	Eh
One Electron Energy	-9489.53324951	Eh
Two Electron Energy	3823.28690141	Eh
Potential Energy	-5858.69085379	Eh
Kinetic Energy	2925.76191290	Eh
Virial Ratio	2.00244963
Dispersion correction	-0.023427043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.01923	-4.97869	1.04054
y	-5.11634	4.28511	-0.83123
z	-13.70703	12.09437	-1.61265
μ [Debye]			5.31614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.9289409	Eh
Final Single Point Energy	-2932.95236794
CPCM Dielectric	-0.02164891	Eh
Nuclear Repulsion	2733.3174072	Eh
Dispersion correction	-0.023427043	Eh

Report data

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