Temephos_CONF531_octanol

Title:	Temephos_CONF531_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392401
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_CONF531_octanol
S	0.002268	-3.459053	-0.953062
S	-5.350330	1.094012	-1.425723
S	3.415677	2.231400	0.236182
P	-5.114187	1.174826	0.472678
P	5.001599	1.216717	-0.089584
O	-4.370611	-0.083957	1.162130
O	4.892768	-0.368983	0.265405
O	-6.427080	1.255974	1.368446
O	-4.247298	2.369635	1.067264
O	5.479813	1.295205	-1.599271
O	6.328443	1.581089	0.709879
C	-1.277287	-2.399508	-0.336704
C	1.455921	-2.520862	-0.574995
C	-3.347659	-0.815326	0.611107
C	3.752749	-1.083220	-0.026854
C	-1.253669	-1.022017	-0.532948
C	1.699475	-2.060118	0.716947
C	-2.355129	-2.977506	0.324437
C	2.382566	-2.277625	-1.580938
C	-2.276046	-0.225018	-0.046011
C	2.838569	-1.324343	0.988404
C	-3.398920	-2.188836	0.782307
C	3.541015	-1.563511	-1.307746
C	-7.598567	0.503104	1.038987
C	-4.403117	3.712383	0.597160
C	6.682808	0.670977	-2.072124
C	6.334562	1.659126	2.138990
H	-0.429071	-0.554400	-1.055298
H	0.991279	-2.257568	1.511313
H	-2.385027	-4.046372	0.493360
H	2.199953	-2.629608	-2.588018
H	-2.218395	0.847073	-0.180750
H	3.023058	-0.948605	1.986506
H	-4.238342	-2.640493	1.295244
H	4.262199	-1.378751	-2.093874
H	-7.978690	0.779146	0.055428
H	-8.344140	0.745628	1.791911
H	-7.401552	-0.569191	1.064085
H	-3.632463	4.302948	1.086103
H	-4.268010	3.770591	-0.482987
H	-5.382325	4.110736	0.864112
H	6.853791	-0.303610	-1.614845
H	6.562859	0.537192	-3.144403
H	7.540918	1.315118	-1.884837
H	5.557210	2.334058	2.499204
H	6.197098	0.674509	2.586477
H	7.307037	2.049896	2.426952

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	1.770944
S1	C12	1.771946
S2	P4	1.914738
S3	P5	1.910721
P4	O9	1.591414
P4	O8	1.591438
P4	O6	1.616411
P5	O10	1.585561
P5	O11	1.591359
P5	O7	1.628590
O6	C14	1.372938
O7	C15	1.376660
O8	C24	1.430992
O9	C25	1.431171
O10	C26	1.435426
O11	C27	1.431253
C12	C16	1.391600
C12	C18	1.390299
C13	C19	1.389157
C13	C17	1.393096
C14	C22	1.385087
C14	C20	1.388748
C15	C21	1.387305
C15	C23	1.384267
C16	H28	1.082348
C16	C20	1.384763
C17	C21	1.382964
C17	H29	1.082380
C18	H30	1.082545
C18	C22	1.386054
C19	C23	1.388019
C19	H31	1.082335
C20	H32	1.082062
C21	H33	1.082323
C22	H34	1.082464
C23	H35	1.082700
C24	H37	1.087010
C24	H36	1.089991
C24	H38	1.090533
C25	H41	1.090320
C25	H39	1.087079
C25	H40	1.090119
C26	H42	1.090027
C26	H43	1.087230
C26	H44	1.089195
C27	H47	1.086890
C27	H45	1.090671
C27	H46	1.090235

Solvation input


CPCM Dielectric	-0.03372495Eh
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	-2950.73632635	Eh
Nuclear Repulsion	3316.41413414	Eh
Electronic Energy	-6267.15046049	Eh
One Electron Energy	-10664.72511606	Eh
Two Electron Energy	4397.57465557	Eh
Potential Energy	-5893.29592361	Eh
Kinetic Energy	2942.55959726	Eh
Virial Ratio	2.00277878
Dispersion correction	-0.023910267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.18630	-2.86606	1.32024
y	3.50946	-3.73792	-0.22845
z	3.94650	-2.85455	1.09195
μ [Debye]			4.39341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73632635	Eh
Final Single Point Energy	-2950.76023662
CPCM Dielectric	-0.03372495	Eh
Nuclear Repulsion	3316.41413414	Eh
Dispersion correction	-0.023910267	Eh

Report data

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