Temephos_CONF360_octanol

Title:	Temephos_CONF360_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392476
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_CONF360_octanol
S	-0.014669	-3.006090	-0.527705
S	-6.260462	-0.905578	1.564304
S	5.521129	0.690442	-2.684661
P	-5.742109	0.761831	0.778853
P	5.733518	1.034011	-0.817104
O	-4.151846	1.036893	0.674655
O	5.072489	-0.066114	0.180643
O	-6.212006	2.094337	1.511407
O	-6.183689	1.045506	-0.723591
O	7.205951	1.077179	-0.215094
O	5.146768	2.439232	-0.368134
C	-1.263338	-1.808092	-0.154913
C	1.471300	-2.063746	-0.320206
C	-3.232436	0.053673	0.392371
C	3.871992	-0.698873	-0.031538
C	-1.327542	-1.208005	1.100781
C	2.622653	-2.741450	0.069631
C	-2.205092	-1.484229	-1.122825
C	1.537124	-0.697144	-0.571459
C	-2.307266	-0.270445	1.374097
C	3.824974	-2.064473	0.197510
C	-3.200732	-0.556930	-0.850355
C	2.728873	-0.009616	-0.411249
C	-6.202309	2.180360	2.940687
C	-7.525798	0.791248	-1.155062
C	8.152100	0.043301	-0.507883
C	5.180985	2.904664	0.989041
H	-0.607918	-1.466676	1.867398
H	2.589983	-3.803185	0.280841
H	-2.159228	-1.941379	-2.102738
H	0.657992	-0.149680	-0.884762
H	-2.354007	0.208814	2.343582
H	4.718923	-2.596033	0.498227
H	-3.920533	-0.295931	-1.615868
H	2.747292	1.059449	-0.581440
H	-5.217463	1.952646	3.350321
H	-6.940227	1.506795	3.376416
H	-6.460721	3.205977	3.191898
H	-7.770530	-0.267419	-1.068779
H	-8.245027	1.379348	-0.584305
H	-7.575933	1.086897	-2.200020
H	8.339896	-0.021992	-1.580047
H	9.074700	0.311674	0.001096
H	7.810339	-0.924980	-0.139447
H	4.472950	3.727843	1.051180
H	4.881336	2.129265	1.694809
H	6.175657	3.268099	1.244511

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	1.771771
S1	C12	1.770126
S2	P4	1.914648
S3	P5	1.910738
P4	O8	1.591544
P4	O9	1.591478
P4	O6	1.617236
P5	O10	1.591332
P5	O11	1.587607
P5	O7	1.625649
O6	C14	1.375398
O7	C15	1.373535
O8	C24	1.431899
O9	C25	1.432505
O10	C26	1.431722
O11	C27	1.435173
C12	C16	1.393196
C12	C18	1.388755
C13	C19	1.391065
C13	C17	1.391715
C14	C20	1.387364
C14	C22	1.384994
C15	C23	1.387796
C15	C21	1.385474
C16	C20	1.383322
C16	H28	1.082807
C17	C21	1.385722
C17	H29	1.083032
C18	C22	1.387596
C18	H30	1.082275
C19	C23	1.385145
C19	H31	1.082011
C20	H32	1.082486
C21	H33	1.082650
C22	H34	1.082702
C23	H35	1.082684
C24	H36	1.090677
C24	H38	1.087094
C24	H37	1.089987
C25	H40	1.090374
C25	H41	1.087133
C25	H39	1.090007
C26	H43	1.087324
C26	H42	1.090443
C26	H44	1.090923
C27	H47	1.089368
C27	H45	1.087565
C27	H46	1.090478

Solvation input


CPCM Dielectric	-0.03371458Eh
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	-2950.73646018	Eh
Nuclear Repulsion	3258.55746924	Eh
Electronic Energy	-6209.29392943	Eh
One Electron Energy	-10548.48399565	Eh
Two Electron Energy	4339.19006622	Eh
Potential Energy	-5893.28456011	Eh
Kinetic Energy	2942.54809993	Eh
Virial Ratio	2.00278274
Dispersion correction	-0.023581537	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31223	0.28771	-0.02452
y	6.77489	-5.54242	1.23247
z	7.93982	-5.95036	1.98946
μ [Debye]			5.94885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73646018	Eh
Final Single Point Energy	-2950.76004172
CPCM Dielectric	-0.03371458	Eh
Nuclear Repulsion	3258.55746924	Eh
Dispersion correction	-0.023581537	Eh

Report data

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