Temephos_CONF542_octanol

Title:	Temephos_CONF542_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392396
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_CONF542_octanol
S	-0.032027	-3.448289	-0.039488
S	-3.733360	2.440774	0.893214
S	6.385074	-0.953107	-0.024786
P	-5.181593	1.281954	0.434601
P	5.497634	0.736544	-0.197054
O	-4.980055	-0.299471	0.704443
O	4.062190	0.725503	-0.940293
O	-5.615383	1.230790	-1.104291
O	-6.500662	1.575037	1.269101
O	5.126261	1.506937	1.145692
O	6.242072	1.873198	-1.026734
C	-1.501231	-2.479528	0.166718
C	1.174669	-2.175275	-0.298873
C	-3.814565	-0.993799	0.495945
C	3.123581	-0.256269	-0.705189
C	-1.937354	-1.628562	-0.843926
C	1.220622	-1.043814	0.511072
C	-2.242619	-2.593311	1.335752
C	2.114474	-2.337949	-1.310442
C	-3.087203	-0.876471	-0.681535
C	2.189691	-0.077575	0.304166
C	-3.403348	-1.852239	1.501502
C	3.100719	-1.382553	-1.508967
C	-5.893265	2.438472	-1.821068
C	-7.690592	0.781365	1.134928
C	6.061713	1.579802	2.227499
C	6.889349	1.576657	-2.268659
H	-1.377288	-1.543810	-1.766244
H	0.498271	-0.905362	1.305221
H	-1.910611	-3.246720	2.131985
H	2.079590	-3.206815	-1.955053
H	-3.415906	-0.229696	-1.483967
H	2.214348	0.809821	0.923297
H	-3.978243	-1.933617	2.414970
H	3.827971	-1.507102	-2.300506
H	-6.718000	2.989427	-1.367423
H	-6.175742	2.144325	-2.828680
H	-5.011679	3.078204	-1.867834
H	-7.903335	0.529567	0.095925
H	-7.605632	-0.133137	1.720542
H	-8.509509	1.380413	1.525003
H	5.578813	2.150496	3.016329
H	6.306358	0.585349	2.600253
H	6.976653	2.090714	1.926202
H	7.707096	0.870111	-2.126156
H	6.185699	1.174876	-2.998803
H	7.288710	2.516157	-2.641990

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	1.773122
S1	C12	1.771886
S2	P4	1.910646
S3	P5	1.916285
P4	O9	1.588153
P4	O8	1.599681
P4	O6	1.616891
P5	O7	1.616486
P5	O10	1.591977
P5	O11	1.592024
O6	C14	1.372563
O7	C15	1.378455
O8	C24	1.431602
O9	C25	1.436611
O10	C26	1.432022
O11	C27	1.431531
C12	C16	1.391312
C12	C18	1.388972
C13	C17	1.392238
C13	C19	1.390312
C14	C22	1.384617
C14	C20	1.388985
C15	C23	1.383870
C15	C21	1.386679
C16	H28	1.082371
C16	C20	1.383533
C17	C21	1.384024
C17	H29	1.082420
C18	C22	1.387066
C18	H30	1.082201
C19	C23	1.387398
C19	H31	1.082436
C20	H32	1.081786
C21	H33	1.082314
C22	H34	1.082382
C23	H35	1.082101
C24	H38	1.090247
C24	H36	1.090657
C24	H37	1.087013
C25	H40	1.089255
C25	H39	1.090041
C25	H41	1.087034
C26	H42	1.086801
C26	H44	1.090379
C26	H43	1.089832
C27	H47	1.086980
C27	H45	1.090057
C27	H46	1.090716

Solvation input


CPCM Dielectric	-0.03314894Eh
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	-2950.73611385	Eh
Nuclear Repulsion	3288.98464220	Eh
Electronic Energy	-6239.72075606	Eh
One Electron Energy	-10609.92540199	Eh
Two Electron Energy	4370.20464593	Eh
Potential Energy	-5893.29867627	Eh
Kinetic Energy	2942.56256242	Eh
Virial Ratio	2.00277770
Dispersion correction	-0.023550509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.76474	3.05440	-1.71035
y	6.32542	-5.57349	0.75193
z	-4.04336	2.98527	-1.05809
μ [Debye]			5.45763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73611385	Eh
Final Single Point Energy	-2950.75966436
CPCM Dielectric	-0.03314894	Eh
Nuclear Repulsion	3288.9846422	Eh
Dispersion correction	-0.023550509	Eh

Report data

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