Temephos_CONF603_octanol

Title:	Temephos_CONF603_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392366
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF603_octanol
S	-0.151891	-3.338288	-0.255943
S	-4.990749	1.597964	-1.601436
S	7.288663	1.236539	-0.614049
P	-5.492012	1.210709	0.205501
P	5.508027	0.746742	-0.114837
O	-4.347824	0.579827	1.156160
O	4.927321	-0.422636	-1.063568
O	-6.665284	0.162932	0.447852
O	-5.965884	2.434794	1.104905
O	5.293579	0.241940	1.384817
O	4.355594	1.836933	-0.248672
C	-1.366867	-2.109141	0.122066
C	1.330006	-2.393451	-0.454896
C	-3.386937	-0.320470	0.766463
C	3.722533	-1.055199	-0.827969
C	-1.092173	-0.999901	0.917253
C	2.483269	-2.832439	0.184593
C	-2.662751	-2.315945	-0.337551
C	1.386363	-1.282393	-1.292960
C	-2.095175	-0.096111	1.220441
C	3.686349	-2.169912	-0.009208
C	-3.679854	-1.433652	-0.004750
C	2.577745	-0.599458	-1.465707
C	-7.903660	0.267369	-0.262714
C	-5.364277	3.727685	0.980710
C	6.284410	-0.548950	2.049394
C	4.501309	3.131801	0.345708
H	-0.094160	-0.826941	1.298456
H	2.450359	-3.690967	0.842953
H	-2.893579	-3.169773	-0.962062
H	0.499741	-0.940524	-1.811296
H	-1.877581	0.773230	1.827846
H	4.585964	-2.528331	0.474484
H	-4.685391	-1.631697	-0.351746
H	2.620577	0.263065	-2.117923
H	-8.394963	1.221213	-0.068237
H	-8.536992	-0.538204	0.100081
H	-7.751443	0.148923	-1.335656
H	-5.527168	4.140585	-0.014577
H	-5.847273	4.364468	1.717477
H	-4.294367	3.691616	1.188077
H	6.579133	-1.416546	1.458345
H	7.167675	0.048510	2.273877
H	5.834837	-0.891065	2.978262
H	4.514469	3.066082	1.433830
H	5.411959	3.621608	-0.000899
H	3.640379	3.717084	0.033199

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	C12	1.769141
S1	C13	1.768705
S2	P4	1.914746
S3	P5	1.913055
P4	O8	1.591583
P4	O6	1.615837
P4	O9	1.591184
P5	O7	1.613925
P5	O11	1.592021
P5	O10	1.596802
O6	C14	1.373209
O7	C15	1.380999
O8	C24	1.431568
O9	C25	1.431406
O10	C26	1.431403
O11	C27	1.432202
C12	C16	1.392190
C12	C18	1.390443
C13	C19	1.392831
C13	C17	1.389846
C14	C22	1.385548
C14	C20	1.387473
C15	C21	1.383569
C15	C23	1.387425
C16	H28	1.082248
C16	C20	1.383753
C17	C21	1.387048
C17	H29	1.082401
C18	C22	1.386974
C18	H30	1.082736
C19	C23	1.384064
C19	H31	1.082426
C20	H32	1.082609
C21	H33	1.082464
C22	H34	1.082004
C23	H35	1.082204
C24	H36	1.090421
C24	H38	1.090139
C24	H37	1.087050
C25	H40	1.087016
C25	H41	1.090417
C25	H39	1.089778
C26	H43	1.089728
C26	H44	1.087177
C26	H42	1.090378
C27	H46	1.090564
C27	H45	1.090184
C27	H47	1.086931

Solvation input


CPCM Dielectric	-0.03316094Eh
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	-2950.73594647	Eh
Nuclear Repulsion	3280.07228956	Eh
Electronic Energy	-6230.80823603	Eh
One Electron Energy	-10591.11373201	Eh
Two Electron Energy	4360.30549598	Eh
Potential Energy	-5893.29340964	Eh
Kinetic Energy	2942.55746317	Eh
Virial Ratio	2.00277938
Dispersion correction	-0.023407541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.49245	4.95733	-1.53512
y	7.21954	-6.48675	0.73280
z	8.43091	-6.44356	1.98735
μ [Debye]			6.64919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73594647	Eh
Final Single Point Energy	-2950.75935402
CPCM Dielectric	-0.03316094	Eh
Nuclear Repulsion	3280.07228956	Eh
Dispersion correction	-0.023407541	Eh

Report data

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