Temephos_CONF7_octanol

Title:	Temephos_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392320
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_CONF7_octanol
S	0.026685	-3.528695	0.013436
S	-4.182607	1.378861	2.592939
S	3.750484	1.934057	-2.002557
P	-5.271543	0.960365	1.074124
P	5.146461	1.159109	-0.944902
O	-4.529457	0.237196	-0.167279
O	5.010937	-0.421079	-0.629842
O	-5.985128	2.175045	0.331653
O	-6.491480	-0.038513	1.289691
O	6.623879	1.221727	-1.534815
O	5.367491	1.720060	0.528101
C	-1.286029	-2.341209	-0.006900
C	1.468621	-2.524136	-0.197382
C	-3.463869	-0.624007	-0.063629
C	3.813822	-1.080889	-0.486089
C	-1.332341	-1.299890	-0.929860
C	1.725694	-1.433435	0.629175
C	-2.342620	-2.515729	0.879223
C	2.398148	-2.886886	-1.164556
C	-2.408680	-0.430327	-0.943797
C	2.891101	-0.702173	0.479864
C	-3.441541	-1.669378	0.845119
C	3.575329	-2.167388	-1.308676
C	-5.318827	3.428808	0.148951
C	-7.353586	0.088153	2.425945
C	6.879721	0.956876	-2.918035
C	5.446254	3.128612	0.774581
H	-0.526637	-1.153697	-1.637741
H	1.017223	-1.148187	1.396155
H	-2.318935	-3.315515	1.608600
H	2.205357	-3.726119	-1.820209
H	-2.437722	0.386673	-1.653519
H	3.085729	0.135774	1.136682
H	-4.262629	-1.841602	1.528454
H	4.298569	-2.448291	-2.063424
H	-6.039549	4.097717	-0.314243
H	-4.454039	3.324994	-0.507183
H	-5.001553	3.848134	1.103807
H	-6.788228	0.034799	3.356599
H	-7.913934	1.022790	2.393437
H	-8.048583	-0.746457	2.382248
H	6.621715	-0.070466	-3.178203
H	6.325669	1.643196	-3.558510
H	7.945718	1.105288	-3.070951
H	6.314670	3.566959	0.282270
H	4.542030	3.636965	0.439165
H	5.547290	3.249929	1.850003

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	1.769961
S1	C12	1.770241
S2	P4	1.915129
S3	P5	1.915184
P4	O8	1.592455
P4	O6	1.617018
P4	O9	1.591374
P5	O11	1.591621
P5	O10	1.592069
P5	O7	1.616980
O6	C14	1.374006
O7	C15	1.374445
O8	C24	1.431523
O9	C25	1.431902
O10	C26	1.431397
O11	C27	1.432122
C12	C16	1.392245
C12	C18	1.389984
C13	C17	1.392448
C13	C19	1.389616
C14	C22	1.385324
C14	C20	1.387671
C15	C21	1.388490
C15	C23	1.383477
C16	H28	1.082417
C16	C20	1.383777
C17	C21	1.383912
C17	H29	1.082384
C18	C22	1.387480
C18	H30	1.082686
C19	C23	1.387156
C19	H31	1.082294
C20	H32	1.082607
C21	H33	1.082333
C22	H34	1.082032
C23	H35	1.082417
C24	H36	1.086935
C24	H37	1.090480
C24	H38	1.090067
C25	H39	1.090226
C25	H40	1.090226
C25	H41	1.086970
C26	H44	1.087087
C26	H43	1.090054
C26	H42	1.090727
C27	H45	1.090259
C27	H47	1.086949
C27	H46	1.090205

Solvation input


CPCM Dielectric	-0.03103744Eh
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	-2950.73644602	Eh
Nuclear Repulsion	3290.07252000	Eh
Electronic Energy	-6240.80896603	Eh
One Electron Energy	-10612.02065951	Eh
Two Electron Energy	4371.21169349	Eh
Potential Energy	-5893.29038127	Eh
Kinetic Energy	2942.55393524	Eh
Virial Ratio	2.00278075
Dispersion correction	-0.023035841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.29388	-0.03524	0.25864
y	8.93491	-7.90114	1.03376
z	-0.37136	0.09521	-0.27616
μ [Debye]			2.79809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73644602	Eh
Final Single Point Energy	-2950.75948186
CPCM Dielectric	-0.03103744	Eh
Nuclear Repulsion	3290.07252	Eh
Dispersion correction	-0.023035841	Eh

Report data

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