Temephos_CONF153_octanol

Title:	Temephos_CONF153_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392563
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_CONF153_octanol
S	0.055045	-3.341848	0.475204
S	-4.897275	0.908470	2.636520
S	3.909291	2.311254	-0.401011
P	-5.450348	0.812532	0.803886
P	5.250496	1.102689	-1.037209
O	-4.276139	0.614417	-0.291624
O	5.092522	-0.443876	-0.592286
O	-6.201781	2.074968	0.194159
O	-6.432292	-0.372585	0.400790
O	5.400284	0.924285	-2.611034
O	6.756199	1.383420	-0.603923
C	-1.203740	-2.120779	0.225937
C	1.530067	-2.419230	0.147105
C	-3.265607	-0.304880	-0.099091
C	3.889848	-1.066976	-0.365714
C	-2.372418	-2.498910	-0.425443
C	1.715509	-1.771863	-1.071300
C	-1.074153	-0.822100	0.711578
C	2.538344	-2.388644	1.102316
C	-3.413963	-1.594867	-0.577829
C	2.888925	-1.085982	-1.328267
C	-2.100177	0.090525	0.540053
C	3.722969	-1.713666	0.846005
C	-5.754718	3.408512	0.457944
C	-7.480271	-0.802986	1.276634
C	5.439766	2.064311	-3.476554
C	7.075457	1.809125	0.724995
H	-2.477917	-3.500177	-0.823367
H	0.942331	-1.797647	-1.828371
H	-0.173683	-0.513785	1.227017
H	2.402993	-2.881246	2.056501
H	-4.319553	-1.891190	-1.091183
H	3.024158	-0.597408	-2.284494
H	-1.995790	1.102613	0.908102
H	4.508784	-1.687007	1.590170
H	-4.778248	3.592049	0.008661
H	-5.704324	3.602457	1.529572
H	-6.485677	4.075638	0.008095
H	-7.932155	-1.676037	0.812878
H	-7.087001	-1.079141	2.255005
H	-8.236994	-0.027160	1.394516
H	6.327220	2.669669	-3.289955
H	5.476309	1.681419	-4.493126
H	4.548286	2.680341	-3.356637
H	8.153065	1.948425	0.755388
H	6.584325	2.752551	0.963650
H	6.792094	1.056095	1.461269

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	1.770470
S1	C12	1.771351
S2	P4	1.916675
S3	P5	1.914212
P4	O6	1.618072
P4	O8	1.590649
P4	O9	1.590975
P5	O10	1.590971
P5	O11	1.591756
P5	O7	1.617027
O6	C14	1.379620
O7	C15	1.373322
O8	C24	1.431009
O9	C25	1.431994
O10	C26	1.431902
O11	C27	1.431493
C12	C16	1.390355
C12	C18	1.392554
C13	C19	1.389239
C13	C17	1.392115
C14	C22	1.386751
C14	C20	1.383931
C15	C23	1.383589
C15	C21	1.388782
C16	H28	1.082594
C16	C20	1.387563
C17	C21	1.383246
C17	H29	1.082417
C18	H30	1.082396
C18	C22	1.383846
C19	C23	1.387309
C19	H31	1.082333
C20	H32	1.082328
C21	H33	1.082295
C22	H34	1.081979
C23	H35	1.082588
C24	H36	1.090429
C24	H38	1.087071
C24	H37	1.090202
C25	H40	1.090015
C25	H39	1.086962
C25	H41	1.090152
C26	H42	1.090345
C26	H43	1.086904
C26	H44	1.090234
C27	H47	1.090618
C27	H45	1.086999
C27	H46	1.090055

Solvation input


CPCM Dielectric	-0.03068341Eh
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	-2950.73663501	Eh
Nuclear Repulsion	3289.14895301	Eh
Electronic Energy	-6239.88558802	Eh
One Electron Energy	-10610.27976611	Eh
Two Electron Energy	4370.39417809	Eh
Potential Energy	-5893.31456714	Eh
Kinetic Energy	2942.57793213	Eh
Virial Ratio	2.00277264
Dispersion correction	-0.023152275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00429	0.42669	0.43099
y	7.38090	-6.55889	0.82201
z	-2.18805	1.37336	-0.81470
μ [Debye]			3.13907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73663501	Eh
Final Single Point Energy	-2950.75978729
CPCM Dielectric	-0.03068341	Eh
Nuclear Repulsion	3289.14895301	Eh
Dispersion correction	-0.023152275	Eh

Report data

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