Temephos_CONF600_octanol

Title:	Temephos_CONF600_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392368
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_CONF600_octanol
S	-0.092413	-2.652115	-0.084062
S	-7.424555	1.752213	1.518201
S	6.546766	-1.108019	-0.215952
P	-6.008244	0.859775	0.595598
P	6.007214	0.658478	-0.721409
O	-4.673530	0.748930	1.500186
O	4.487092	1.069422	-0.354537
O	-5.416178	1.541966	-0.713721
O	-6.301491	-0.621263	0.078429
O	6.799839	1.881776	-0.082264
O	6.032657	1.030305	-2.267741
C	-1.422211	-1.583936	0.391926
C	1.271544	-1.528036	-0.167442
C	-3.603336	-0.033209	1.104526
C	3.444457	0.175483	-0.314677
C	-2.438519	-2.122344	1.175008
C	1.691396	-0.832980	0.964014
C	-1.507149	-0.259997	-0.028412
C	1.954387	-1.370977	-1.366382
C	-3.536899	-1.351350	1.521800
C	2.772993	0.025447	0.890183
C	-2.592356	0.520054	0.335307
C	3.050343	-0.523491	-1.443505
C	-6.261574	1.842718	-1.829252
C	-7.168139	-1.509497	0.789945
C	7.204929	1.859148	1.289710
C	7.166004	0.707476	-3.080890
H	-2.378932	-3.145251	1.524973
H	1.174381	-0.959011	1.906482
H	-0.729764	0.175366	-0.642512
H	1.629669	-1.900612	-2.252516
H	-4.322625	-1.772822	2.135931
H	3.100857	0.571837	1.765287
H	-2.645569	1.553281	0.018211
H	3.568123	-0.396264	-2.385488
H	-6.600695	0.931107	-2.321561
H	-5.664839	2.424587	-2.526967
H	-7.125729	2.432997	-1.520995
H	-8.204586	-1.182328	0.710313
H	-7.061141	-2.484955	0.321803
H	-6.897007	-1.589930	1.842842
H	6.355444	1.707868	1.956999
H	7.946077	1.079453	1.464871
H	7.648955	2.829547	1.496801
H	8.062679	1.220278	-2.731973
H	7.344380	-0.368004	-3.095310
H	6.931594	1.044931	-4.087234

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	1.769431
S1	C12	1.770857
S2	P4	1.911434
S3	P5	1.914971
P4	O6	1.616177
P4	O8	1.590674
P4	O9	1.595911
P5	O7	1.616861
P5	O11	1.590612
P5	O10	1.591609
O6	C14	1.383331
O7	C15	1.373974
O8	C24	1.431627
O9	C25	1.430487
O10	C26	1.430707
O11	C27	1.431749
C12	C18	1.391658
C12	C16	1.391396
C13	C17	1.392685
C13	C19	1.388668
C14	C22	1.385597
C14	C20	1.384206
C15	C21	1.387466
C15	C23	1.384970
C16	C20	1.386050
C16	H28	1.082758
C17	C21	1.382823
C17	H29	1.082328
C18	H30	1.082122
C18	C22	1.385080
C19	C23	1.387552
C19	H31	1.082215
C20	H32	1.082664
C21	H33	1.082517
C22	H34	1.082100
C23	H35	1.082412
C24	H37	1.086955
C24	H38	1.090970
C24	H36	1.090140
C25	H41	1.090217
C25	H39	1.089772
C25	H40	1.087255
C26	H44	1.087069
C26	H43	1.089911
C26	H42	1.090773
C27	H47	1.086992
C27	H45	1.090291
C27	H46	1.090267

Solvation input


CPCM Dielectric	-0.03332136Eh
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	-2950.73611343	Eh
Nuclear Repulsion	3246.29890423	Eh
Electronic Energy	-6197.03501765	Eh
One Electron Energy	-10523.78603410	Eh
Two Electron Energy	4326.75101645	Eh
Potential Energy	-5893.32159199	Eh
Kinetic Energy	2942.58547856	Eh
Virial Ratio	2.00276989
Dispersion correction	-0.023627356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.54543	-1.67547	0.86996
y	0.70055	-0.72256	-0.02201
z	-6.04742	4.78353	-1.26389
μ [Debye]			3.90042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73611343	Eh
Final Single Point Energy	-2950.75974078
CPCM Dielectric	-0.03332136	Eh
Nuclear Repulsion	3246.29890423	Eh
Dispersion correction	-0.023627356	Eh

Report data

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