Temephos_CONF84_octanol

Title:	Temephos_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392272
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_CONF84_octanol
S	0.042941	-2.667514	0.134324
S	-6.877643	-1.089629	-0.109913
S	6.619361	-0.679313	1.029937
P	-6.161619	0.661557	0.185828
P	6.172586	0.711910	-0.208427
O	-4.641381	0.913153	-0.302472
O	4.604185	1.062895	-0.372181
O	-6.062648	1.184040	1.685858
O	-6.893216	1.876780	-0.535349
O	6.765620	2.161469	0.077170
O	6.572461	0.497340	-1.734769
C	-1.350487	-1.579526	0.019486
C	1.392443	-1.529997	-0.025376
C	-3.588669	0.046311	-0.161468
C	3.575613	0.160199	-0.254590
C	-1.550221	-0.786630	-1.107827
C	1.430626	-0.335958	0.689880
C	-2.282274	-1.552731	1.047999
C	2.458229	-1.869335	-0.849916
C	-2.663237	0.028102	-1.197171
C	2.518615	0.510547	0.572676
C	-3.407754	-0.744397	0.962328
C	3.557053	-1.029784	-0.963364
C	-7.141916	0.994171	2.607673
C	-7.393201	1.759833	-1.871650
C	6.799169	2.696539	1.404523
C	7.878234	0.025238	-2.085021
H	-0.836609	-0.802025	-1.921663
H	0.613153	-0.059712	1.343553
H	-2.132328	-2.154556	1.934892
H	2.435247	-2.787435	-1.422860
H	-2.818331	0.647585	-2.071293
H	2.549247	1.440658	1.125932
H	-4.104734	-0.724586	1.789301
H	4.367632	-1.299652	-1.627677
H	-7.385046	-0.063008	2.715366
H	-8.030546	1.541809	2.292687
H	-6.803579	1.382919	3.564710
H	-7.877783	2.704841	-2.103748
H	-6.584780	1.588610	-2.583037
H	-8.122041	0.953251	-1.949013
H	7.273613	3.672093	1.334096
H	5.793385	2.817398	1.808711
H	7.382796	2.060551	2.070292
H	8.086562	-0.937079	-1.616812
H	7.886394	-0.092925	-3.165485
H	8.647449	0.742892	-1.798054

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	1.772175
S1	C12	1.771595
S2	P4	1.914890
S3	P5	1.915373
P4	O6	1.616435
P4	O8	1.591500
P4	O9	1.591257
P5	O11	1.592376
P5	O7	1.615515
P5	O10	1.592004
O6	C14	1.370948
O7	C15	1.373553
O8	C24	1.431996
O9	C25	1.431559
O10	C26	1.431535
O11	C27	1.431992
C12	C18	1.388086
C12	C16	1.392628
C13	C17	1.392400
C13	C19	1.389574
C14	C20	1.389042
C14	C22	1.385953
C15	C21	1.387212
C15	C23	1.385195
C16	C20	1.382236
C16	H28	1.082501
C17	H29	1.082526
C17	C21	1.383484
C18	C22	1.388326
C18	H30	1.082246
C19	C23	1.387491
C19	H31	1.082451
C20	H32	1.082545
C21	H33	1.082653
C22	H34	1.081692
C23	H35	1.082210
C24	H38	1.086976
C24	H37	1.090315
C24	H36	1.090109
C25	H40	1.090382
C25	H39	1.087074
C25	H41	1.089847
C26	H42	1.087089
C26	H44	1.090114
C26	H43	1.090677
C27	H46	1.086937
C27	H45	1.090263
C27	H47	1.090444

Solvation input


CPCM Dielectric	-0.03147150Eh
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	-2950.73624067	Eh
Nuclear Repulsion	3222.98839250	Eh
Electronic Energy	-6173.72463317	Eh
One Electron Energy	-10477.56219525	Eh
Two Electron Energy	4303.83756208	Eh
Potential Energy	-5893.29975073	Eh
Kinetic Energy	2942.56351006	Eh
Virial Ratio	2.00277742
Dispersion correction	-0.022825358	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.24426	-0.33114	-0.08689
y	9.14867	-6.99879	2.14987
z	-0.26724	0.02134	-0.24589
μ [Debye]			5.50460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73624067	Eh
Final Single Point Energy	-2950.75906603
CPCM Dielectric	-0.0314715	Eh
Nuclear Repulsion	3222.9883925	Eh
Dispersion correction	-0.022825358	Eh

Report data

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