Temephos_CONF477_octanol

Title:	Temephos_CONF477_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392440
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_CONF477_octanol
S	-0.197159	-3.042217	-0.368331
S	-4.244636	2.711136	0.843539
S	6.108197	-0.629932	-1.968637
P	-5.501462	1.269976	0.818347
P	5.773899	0.602326	-0.541243
O	-5.032250	-0.150912	1.433530
O	4.223045	0.877304	-0.176013
O	-6.007447	0.789175	-0.619686
O	-6.791468	1.571470	1.694422
O	6.346915	0.238512	0.898699
O	6.291163	2.096417	-0.722904
C	-1.605527	-2.107886	0.158553
C	1.107456	-1.848734	-0.291526
C	-3.890488	-0.786093	0.989691
C	3.226831	-0.066648	-0.222977
C	-2.819883	-2.342148	-0.476854
C	1.016945	-0.628659	-0.956877
C	-1.545915	-1.210240	1.221437
C	2.269209	-2.168104	0.399775
C	-3.968976	-1.687930	-0.057330
C	2.072479	0.264589	-0.918467
C	-2.684888	-0.535991	1.627896
C	3.336873	-1.282239	0.431651
C	-6.235403	1.731374	-1.672985
C	-7.872232	0.637161	1.834809
C	7.673604	-0.279485	1.053936
C	6.166748	2.778978	-1.975269
H	-2.877621	-3.030702	-1.310324
H	0.123771	-0.370152	-1.510764
H	-0.611710	-1.027002	1.736351
H	2.348290	-3.107919	0.930549
H	-4.913392	-1.882976	-0.547994
H	2.002783	1.215207	-1.431544
H	-2.638075	0.163191	2.452511
H	4.225491	-1.542251	0.991580
H	-5.307080	2.222286	-1.963454
H	-6.968152	2.485534	-1.384331
H	-6.622627	1.164937	-2.515944
H	-8.170485	0.211787	0.876684
H	-7.603245	-0.163693	2.522809
H	-8.709660	1.194211	2.247555
H	7.799762	-0.495468	2.111558
H	7.806235	-1.197446	0.481575
H	8.421086	0.451903	0.746283
H	6.732068	2.270648	-2.756142
H	5.123235	2.865284	-2.279826
H	6.576439	3.774634	-1.826009

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	1.769836
S1	C12	1.770334
S2	P4	1.912378
S3	P5	1.915116
P4	O9	1.588245
P4	O8	1.598477
P4	O6	1.617879
P5	O11	1.591500
P5	O7	1.616835
P5	O10	1.591899
O6	C14	1.379880
O7	C15	1.373205
O8	C24	1.431482
O9	C25	1.435511
O10	C26	1.432663
O11	C27	1.431708
C12	C16	1.390425
C12	C18	1.392496
C13	C19	1.389088
C13	C17	1.392648
C14	C22	1.386841
C14	C20	1.384097
C15	C21	1.387787
C15	C23	1.385030
C16	H28	1.082641
C16	C20	1.387233
C17	H29	1.082301
C17	C21	1.383300
C18	C22	1.384587
C18	H30	1.082336
C19	C23	1.387688
C19	H31	1.082232
C20	H32	1.081996
C21	H33	1.082488
C22	H34	1.082145
C23	H35	1.082021
C24	H36	1.089564
C24	H37	1.090413
C24	H38	1.086910
C25	H41	1.087175
C25	H39	1.089909
C25	H40	1.089525
C26	H42	1.086797
C26	H43	1.089881
C26	H44	1.090095
C27	H47	1.086948
C27	H45	1.089839
C27	H46	1.090469

Solvation input


CPCM Dielectric	-0.03265747Eh
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	-2950.73631207	Eh
Nuclear Repulsion	3265.06055278	Eh
Electronic Energy	-6215.79686484	Eh
One Electron Energy	-10561.85954804	Eh
Two Electron Energy	4346.06268320	Eh
Potential Energy	-5893.29209716	Eh
Kinetic Energy	2942.55578510	Eh
Virial Ratio	2.00278008
Dispersion correction	-0.023365242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.29348	2.30085	-0.99262
y	3.14508	-3.06976	0.07531
z	-2.88785	2.54985	-0.33800
μ [Debye]			2.67217

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73631207	Eh
Final Single Point Energy	-2950.75967731
CPCM Dielectric	-0.03265747	Eh
Nuclear Repulsion	3265.06055278	Eh
Dispersion correction	-0.023365242	Eh

Report data

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