Temephos_CONF235_octanol

Title:	Temephos_CONF235_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392512
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_CONF235_octanol
S	-0.302012	-2.530048	-1.258795
S	-5.580894	2.144096	-0.440191
S	5.483178	1.737432	-1.861662
P	-5.910375	0.884117	0.966707
P	6.040213	0.521013	-0.491363
O	-4.611333	0.247163	1.687554
O	4.882637	-0.206387	0.365591
O	-6.717523	-0.434683	0.590879
O	-6.700772	1.407144	2.244543
O	6.892363	-0.748909	-0.931169
O	6.925250	1.116787	0.688499
C	-1.541842	-1.651752	-0.353803
C	1.211454	-1.761222	-0.763829
C	-3.607890	-0.374378	0.974569
C	3.687442	-0.710091	-0.074431
C	-1.548745	-0.263508	-0.242527
C	1.457460	-1.348649	0.543271
C	-2.580057	-2.390621	0.203658
C	2.219607	-1.648938	-1.713457
C	-2.572377	0.376008	0.436377
C	2.682351	-0.802991	0.879776
C	-3.626472	-1.752624	0.852380
C	3.466594	-1.144279	-1.371710
C	-7.806493	-0.403762	-0.338436
C	-6.453107	2.704025	2.797941
C	7.987587	-0.622870	-1.845159
C	6.651264	2.400458	1.259098
H	-0.753555	0.328496	-0.676925
H	0.695324	-1.440501	1.306092
H	-2.578461	-3.471138	0.137917
H	2.045025	-1.958676	-2.736129
H	-2.565263	1.452884	0.539805
H	2.867554	-0.468428	1.892683
H	-4.431399	-2.331927	1.285633
H	4.236107	-1.094841	-2.130133
H	-7.490982	-0.002057	-1.300809
H	-8.636281	0.188016	0.047967
H	-8.131602	-1.432649	-0.467849
H	-6.577542	3.483818	2.046825
H	-7.184543	2.849249	3.588446
H	-5.450966	2.765708	3.222292
H	8.806118	-0.057129	-1.400349
H	8.327914	-1.631621	-2.063002
H	7.675101	-0.141848	-2.772018
H	5.695736	2.401254	1.783569
H	7.448723	2.600348	1.969876
H	6.647638	3.178909	0.496421

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	C13	1.768238
S1	C12	1.768500
S2	P4	1.917151
S3	P5	1.915119
P4	O6	1.616428
P4	O9	1.590959
P4	O8	1.591216
P5	O7	1.613525
P5	O11	1.590695
P5	O10	1.591317
O6	C14	1.378970
O7	C15	1.369609
O8	C24	1.431935
O9	C25	1.431603
O10	C26	1.432054
O11	C27	1.431245
C12	C16	1.392714
C12	C18	1.390892
C13	C17	1.392568
C13	C19	1.389523
C14	C22	1.383777
C14	C20	1.387450
C15	C21	1.389010
C15	C23	1.385722
C16	C20	1.384815
C16	H28	1.082357
C17	C21	1.382511
C17	H29	1.082213
C18	H30	1.082516
C18	C22	1.386674
C19	C23	1.387966
C19	H31	1.082716
C20	H32	1.081855
C21	H33	1.082688
C22	H34	1.082223
C23	H35	1.081573
C24	H37	1.089980
C24	H36	1.089530
C24	H38	1.086762
C25	H39	1.089833
C25	H41	1.090030
C25	H40	1.086732
C26	H42	1.089914
C26	H44	1.089999
C26	H43	1.086672
C27	H47	1.089805
C27	H46	1.086785
C27	H45	1.090002

Solvation input


CPCM Dielectric	-0.02982913Eh
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	-2950.73513690	Eh
Nuclear Repulsion	3231.28907253	Eh
Electronic Energy	-6182.02420943	Eh
One Electron Energy	-10494.23393951	Eh
Two Electron Energy	4312.20973008	Eh
Potential Energy	-5893.30031635	Eh
Kinetic Energy	2942.56517945	Eh
Virial Ratio	2.00277647
Dispersion correction	-0.022497271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.57933	-0.37227	0.20707
y	3.57156	-3.52039	0.05116
z	4.41737	-3.04825	1.36911
μ [Debye]			3.52198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7351369	Eh
Final Single Point Energy	-2950.75763417
CPCM Dielectric	-0.02982913	Eh
Nuclear Repulsion	3231.28907253	Eh
Dispersion correction	-0.022497271	Eh

Report data

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