Temephos_CONF244_octanol

Title:	Temephos_CONF244_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392506
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_CONF244_octanol
S	0.047440	-3.204334	0.118849
S	-6.639542	-0.916821	0.101169
S	5.777170	0.583097	1.943227
P	-5.705737	0.723343	-0.225724
P	5.606294	1.123246	0.114000
O	-4.235129	0.857223	0.430810
O	4.866789	0.083533	-0.878061
O	-6.366752	2.069601	0.304033
O	-5.389706	1.090523	-1.740857
O	4.781638	2.448973	-0.196938
O	6.948012	1.379271	-0.701119
C	-1.252946	-2.003129	0.178532
C	1.464416	-2.175575	-0.151021
C	-3.280501	-0.129580	0.316848
C	3.738304	-0.640826	-0.582095
C	-1.439604	-1.098077	-0.863251
C	1.599444	-0.931864	0.456318
C	-2.106674	-1.979394	1.274379
C	2.485375	-2.648281	-0.968208
C	-2.444834	-0.150223	-0.791108
C	2.721216	-0.153406	0.227580
C	-3.135038	-1.049521	1.339710
C	3.629460	-1.891555	-1.168495
C	-6.968953	2.145841	1.600432
C	-6.358043	0.877633	-2.774374
C	4.947070	3.621944	0.608583
C	8.103034	0.556089	-0.500073
H	-0.789556	-1.116904	-1.728495
H	0.823170	-0.546921	1.104431
H	-1.967632	-2.676669	2.090263
H	2.395317	-3.608812	-1.459475
H	-2.568166	0.571926	-1.587481
H	2.776846	0.824139	0.686573
H	-3.793483	-1.022698	2.197850
H	4.423629	-2.265119	-1.802219
H	-7.817402	1.466617	1.679066
H	-7.316327	3.168725	1.719738
H	-6.248873	1.920881	2.387385
H	-6.622638	-0.176287	-2.852559
H	-7.258385	1.467349	-2.601188
H	-5.893993	1.201380	-3.702063
H	5.965537	4.005171	0.545406
H	4.260654	4.366842	0.214493
H	4.698796	3.420432	1.650359
H	8.866109	0.924447	-1.180598
H	8.465398	0.634696	0.524518
H	7.893052	-0.488484	-0.731495

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	1.771721
S1	C12	1.771287
S2	P4	1.915460
S3	P5	1.914949
P4	O8	1.590595
P4	O9	1.590699
P4	O6	1.616060
P5	O11	1.590652
P5	O10	1.591946
P5	O7	1.616186
O6	C14	1.377709
O7	C15	1.373233
O8	C24	1.431471
O9	C25	1.432186
O10	C26	1.432513
O11	C27	1.432524
C12	C18	1.389351
C12	C16	1.392578
C13	C17	1.390651
C13	C19	1.390540
C14	C22	1.383365
C14	C20	1.387924
C15	C21	1.388388
C15	C23	1.385653
C16	C20	1.383517
C16	H28	1.082388
C17	C21	1.384446
C17	H29	1.082050
C18	C22	1.387971
C18	H30	1.082216
C19	C23	1.386247
C19	H31	1.082623
C20	H32	1.082091
C21	H33	1.081371
C22	H34	1.081977
C23	H35	1.082525
C24	H38	1.090146
C24	H37	1.086828
C24	H36	1.089676
C25	H41	1.086628
C25	H40	1.090126
C25	H39	1.089436
C26	H42	1.090013
C26	H44	1.089745
C26	H43	1.086898
C27	H46	1.089621
C27	H45	1.086778
C27	H47	1.090312

Solvation input


CPCM Dielectric	-0.03077577Eh
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	-2950.73598719	Eh
Nuclear Repulsion	3262.51529621	Eh
Electronic Energy	-6213.25128340	Eh
One Electron Energy	-10556.63999195	Eh
Two Electron Energy	4343.38870855	Eh
Potential Energy	-5893.31456037	Eh
Kinetic Energy	2942.57857318	Eh
Virial Ratio	2.00277220
Dispersion correction	-0.022998090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.35156	-0.10648	0.24508
y	10.22516	-8.27135	1.95381
z	-2.56209	1.79771	-0.76439
μ [Debye]			5.36900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73598719	Eh
Final Single Point Energy	-2950.75898528
CPCM Dielectric	-0.03077577	Eh
Nuclear Repulsion	3262.51529621	Eh
Dispersion correction	-0.022998090	Eh

Report data

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