Temephos_CONF827_octanol

Title:	Temephos_CONF827_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392277
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_CONF827_octanol
S	-0.150144	-3.366576	-0.152032
S	-4.838192	2.224584	-1.120768
S	4.267412	1.596805	-2.089509
P	-5.299463	1.291379	0.483892
P	5.297644	0.887458	-0.638173
O	-4.102271	0.749437	1.423562
O	5.120100	-0.692935	-0.335574
O	-6.140117	-0.055837	0.308473
O	-6.078503	2.214405	1.515277
O	6.881293	0.979732	-0.745608
O	5.035230	1.497890	0.807786
C	-1.289130	-2.089304	0.309180
C	1.400934	-2.510804	-0.198266
C	-3.187922	-0.196684	1.009605
C	3.873931	-1.278989	-0.293060
C	-2.392373	-2.452237	1.076737
C	2.129715	-2.499021	-1.382043
C	-1.148248	-0.769007	-0.108312
C	1.926768	-1.912643	0.944108
C	-3.352336	-1.510685	1.414027
C	3.373747	-1.887031	-1.431275
C	-2.089645	0.181612	0.252414
C	3.157821	-1.281469	0.895844
C	-7.166074	-0.171574	-0.682493
C	-6.491970	1.751560	2.810371
C	7.566071	0.693405	-1.968541
C	4.772974	2.893676	0.985968
H	-2.507833	-3.471765	1.422974
H	1.726054	-2.959053	-2.274615
H	-0.301342	-0.469021	-0.711834
H	1.374404	-1.932349	1.874716
H	-4.205350	-1.795116	2.016706
H	3.944159	-1.879761	-2.350807
H	-1.965308	1.211813	-0.054267
H	3.568618	-0.817074	1.782984
H	-7.534634	-1.193412	-0.629483
H	-6.769886	0.016449	-1.680933
H	-7.988451	0.516585	-0.482704
H	-7.247217	2.450326	3.162027
H	-6.928752	0.753397	2.768865
H	-5.652938	1.753763	3.505464
H	7.443247	-0.352046	-2.255510
H	7.214207	1.335242	-2.777038
H	8.620172	0.891034	-1.787750
H	5.626280	3.499425	0.678225
H	3.888706	3.201429	0.426671
H	4.594301	3.041901	2.048549

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	1.772097
S1	C12	1.772408
S2	P4	1.912741
S3	P5	1.915966
P4	O6	1.615534
P4	O9	1.588281
P4	O8	1.597643
P5	O11	1.591316
P5	O10	1.589969
P5	O7	1.618867
O6	C14	1.379326
O7	C15	1.377753
O8	C24	1.431082
O9	C25	1.436123
O10	C26	1.430549
O11	C27	1.431344
C12	C16	1.392124
C12	C18	1.391881
C13	C19	1.392593
C13	C17	1.390176
C14	C20	1.384625
C14	C22	1.386600
C15	C23	1.387917
C15	C21	1.383992
C16	H28	1.082889
C16	C20	1.386295
C17	C21	1.387289
C17	H29	1.082246
C18	H30	1.082349
C18	C22	1.385651
C19	C23	1.384269
C19	H31	1.082370
C20	H32	1.082477
C21	H33	1.082110
C22	H34	1.082048
C23	H35	1.082328
C24	H37	1.090504
C24	H36	1.087566
C24	H38	1.090771
C25	H41	1.089557
C25	H39	1.087352
C25	H40	1.090335
C26	H42	1.091057
C26	H43	1.090610
C26	H44	1.087599
C27	H45	1.090765
C27	H46	1.090621
C27	H47	1.087646

Solvation input


CPCM Dielectric	-0.03187125Eh
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	-2950.73611674	Eh
Nuclear Repulsion	3293.50985395	Eh
Electronic Energy	-6244.24597070	Eh
One Electron Energy	-10618.77660509	Eh
Two Electron Energy	4374.53063439	Eh
Potential Energy	-5893.27453037	Eh
Kinetic Energy	2942.53841363	Eh
Virial Ratio	2.00278593
Dispersion correction	-0.023422489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.81043	2.65441	-0.15603
y	1.51729	-2.17852	-0.66123
z	5.27702	-3.61136	1.66566
μ [Debye]			4.57239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73611674	Eh
Final Single Point Energy	-2950.75953923
CPCM Dielectric	-0.03187125	Eh
Nuclear Repulsion	3293.50985395	Eh
Dispersion correction	-0.023422489	Eh

Report data

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