Temephos_CONF782_octanol

Title:	Temephos_CONF782_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392291
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_CONF782_octanol
S	-0.037125	-3.397179	-0.331759
S	-3.657823	2.253782	1.167217
S	4.413060	1.256153	-2.888703
P	-5.158729	1.085795	0.937397
P	5.310364	0.970657	-1.223567
O	-4.913207	-0.475396	1.288390
O	4.358291	0.546928	0.023062
O	-5.775695	0.961752	-0.524141
O	-6.452453	1.379147	1.816693
O	6.435707	-0.144598	-1.318577
O	6.088378	2.187594	-0.553041
C	-1.475557	-2.486313	0.153531
C	1.240610	-2.175255	-0.224512
C	-3.766295	-1.131172	0.897124
C	3.334962	-0.366032	-0.102183
C	-1.586134	-1.954771	1.436332
C	2.534745	-2.616841	0.035367
C	-2.526478	-2.349219	-0.744105
C	1.006525	-0.819122	-0.432257
C	-2.724812	-1.260294	1.804831
C	3.586858	-1.715134	0.082936
C	-3.682158	-1.676339	-0.372280
C	2.051417	0.086945	-0.361559
C	-5.927986	2.110252	-1.365736
C	-6.338668	1.717553	3.203431
C	7.304586	-0.468635	-0.222260
C	5.434952	3.431899	-0.284854
H	-0.777632	-2.069298	2.146618
H	2.731697	-3.667643	0.208022
H	-2.447316	-2.759949	-1.742065
H	0.010093	-0.455604	-0.646238
H	-2.810817	-0.835865	2.796475
H	4.589849	-2.064816	0.293469
H	-4.503044	-1.578074	-1.070363
H	1.865248	1.142808	-0.508432
H	-4.972503	2.609437	-1.525829
H	-6.641219	2.817546	-0.942492
H	-6.306873	1.748052	-2.317687
H	-7.345917	1.920152	3.557757
H	-5.917255	0.892028	3.777965
H	-5.723385	2.606524	3.341808
H	7.682196	-1.470618	-0.410375
H	8.141379	0.227630	-0.184136
H	6.785162	-0.463939	0.735940
H	4.749421	3.338760	0.557532
H	6.213414	4.147999	-0.034331
H	4.889669	3.789671	-1.159193

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	1.771216
S1	C12	1.770387
S2	P4	1.915654
S3	P5	1.912940
P4	O9	1.591521
P4	O8	1.591266
P4	O6	1.618887
P5	O10	1.587204
P5	O11	1.592434
P5	O7	1.624830
O6	C14	1.377875
O7	C15	1.377093
O8	C24	1.431966
O9	C25	1.431959
O10	C26	1.435918
O11	C27	1.430799
C12	C18	1.388877
C12	C16	1.392962
C13	C19	1.391780
C13	C17	1.391877
C14	C20	1.387549
C14	C22	1.384078
C15	C21	1.384845
C15	C23	1.385623
C16	C20	1.383719
C16	H28	1.082265
C17	C21	1.386463
C17	H29	1.082952
C18	H30	1.082077
C18	C22	1.388027
C19	H31	1.082040
C19	C23	1.384830
C20	H32	1.082079
C21	H33	1.082863
C22	H34	1.082049
C23	H35	1.082163
C24	H36	1.089845
C24	H37	1.090001
C24	H38	1.086717
C25	H40	1.090491
C25	H41	1.089950
C25	H39	1.086804
C26	H42	1.087174
C26	H44	1.089941
C26	H43	1.089248
C27	H46	1.086998
C27	H45	1.090065
C27	H47	1.090781

Solvation input


CPCM Dielectric	-0.03346079Eh
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	-2950.73687876	Eh
Nuclear Repulsion	3303.58860349	Eh
Electronic Energy	-6254.32548226	Eh
One Electron Energy	-10638.84143888	Eh
Two Electron Energy	4384.51595662	Eh
Potential Energy	-5893.28814916	Eh
Kinetic Energy	2942.55127040	Eh
Virial Ratio	2.00278181
Dispersion correction	-0.023915975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15658	-0.30992	-0.46650
y	7.18560	-6.55669	0.62891
z	7.28352	-5.18346	2.10006
μ [Debye]			5.69691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73687876	Eh
Final Single Point Energy	-2950.76079474
CPCM Dielectric	-0.03346079	Eh
Nuclear Repulsion	3303.58860349	Eh
Dispersion correction	-0.023915975	Eh

Report data

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