Temephos_CONF131_octanol

Title:	Temephos_CONF131_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392583
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_CONF131_octanol
S	0.180468	-3.151775	0.309332
S	-6.045214	-0.601030	1.866830
S	4.121682	2.385781	-0.009363
P	-5.718972	0.585614	0.399880
P	5.529217	1.174419	-0.481307
O	-4.168868	0.842158	0.018360
O	5.080347	-0.205478	-1.195427
O	-6.235644	2.084030	0.535656
O	-6.296803	0.174812	-1.025970
O	6.630822	1.691775	-1.506862
O	6.425014	0.598379	0.701226
C	-1.102222	-1.935683	0.210200
C	1.617688	-2.219668	-0.137183
C	-3.186352	-0.115743	0.089525
C	3.928818	-0.867982	-0.826496
C	-2.262409	-2.244963	-0.488312
C	1.607481	-1.313718	-1.194795
C	-0.995302	-0.706471	0.856378
C	2.796924	-2.451546	0.561298
C	-3.312326	-1.339965	-0.545795
C	2.759324	-0.624578	-1.530177
C	-2.033056	0.206082	0.790968
C	3.960512	-1.780458	0.213024
C	-6.129665	2.803876	1.768096
C	-7.646361	-0.282704	-1.167306
C	6.275533	2.485850	-2.643040
C	6.960571	1.464430	1.707735
H	-2.353583	-3.191790	-1.004697
H	0.699972	-1.133517	-1.756291
H	-0.102215	-0.453993	1.413506
H	2.814040	-3.146744	1.391007
H	-4.201130	-1.591974	-1.109104
H	2.752115	0.086311	-2.346230
H	-1.950236	1.164535	1.287531
H	4.879054	-1.966970	0.754352
H	-5.088087	2.929367	2.065556
H	-6.676993	2.300671	2.565021
H	-6.569936	3.782366	1.593268
H	-7.764890	-0.586202	-2.204228
H	-7.843228	-1.136777	-0.518958
H	-8.355970	0.514323	-0.943742
H	7.201153	2.701360	-3.170906
H	5.602402	1.946011	-3.309904
H	5.809855	3.422333	-2.336412
H	7.473960	0.828026	2.424119
H	7.673992	2.170048	1.281219
H	6.167644	2.012094	2.217641

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	1.770254
S1	C12	1.770311
S2	P4	1.914811
S3	P5	1.916059
P4	O8	1.590797
P4	O6	1.616847
P4	O9	1.592387
P5	O11	1.591433
P5	O10	1.591526
P5	O7	1.617272
O6	C14	1.374037
O7	C15	1.378782
O8	C24	1.431195
O9	C25	1.431993
O10	C26	1.430974
O11	C27	1.431756
C12	C18	1.392817
C12	C16	1.389103
C13	C19	1.390051
C13	C17	1.392621
C14	C22	1.387691
C14	C20	1.384998
C15	C23	1.383553
C15	C21	1.386409
C16	C20	1.387318
C16	H28	1.082334
C17	H29	1.082277
C17	C21	1.383524
C18	H30	1.082470
C18	C22	1.383461
C19	H31	1.082594
C19	C23	1.387657
C20	H32	1.082034
C21	H33	1.082293
C22	H34	1.082620
C23	H35	1.082378
C24	H36	1.090466
C24	H38	1.087127
C24	H37	1.089896
C25	H40	1.090208
C25	H39	1.086907
C25	H41	1.090311
C26	H42	1.087134
C26	H44	1.089898
C26	H43	1.090522
C27	H46	1.090313
C27	H45	1.087099
C27	H47	1.090263

Solvation input


CPCM Dielectric	-0.03107034Eh
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	-2950.73691892	Eh
Nuclear Repulsion	3271.69821367	Eh
Electronic Energy	-6222.43513259	Eh
One Electron Energy	-10575.28871167	Eh
Two Electron Energy	4352.85357908	Eh
Potential Energy	-5893.30942918	Eh
Kinetic Energy	2942.57251025	Eh
Virial Ratio	2.00277458
Dispersion correction	-0.023180497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.38889	-0.01582	0.37308
y	8.63626	-7.31334	1.32292
z	-1.54098	0.82992	-0.71107
μ [Debye]			3.93357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73691892	Eh
Final Single Point Energy	-2950.76009942
CPCM Dielectric	-0.03107034	Eh
Nuclear Repulsion	3271.69821367	Eh
Dispersion correction	-0.023180497	Eh

Report data

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