Temephos_CONF348_octanol

Title:	Temephos_CONF348_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392479
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_CONF348_octanol
S	-0.149371	-2.706810	-1.258283
S	-6.564232	-0.231876	-0.805784
S	4.863083	1.962200	-1.421270
P	-5.942278	0.596447	0.799698
P	5.808945	0.774182	-0.254408
O	-4.339603	0.873762	0.869629
O	4.902973	-0.254008	0.603009
O	-6.302253	-0.228035	2.108119
O	-6.470083	2.053902	1.159595
O	6.854834	-0.237184	-0.903218
O	6.676668	1.428819	0.906879
C	-1.393759	-1.627273	-0.609737
C	1.338313	-1.928294	-0.693917
C	-3.394338	0.012310	0.372400
C	3.735706	-0.811532	0.134691
C	-1.491087	-0.307317	-1.043726
C	1.415506	-1.261609	0.525301
C	-2.308696	-2.118568	0.312339
C	2.476577	-2.042751	-1.484894
C	-2.487115	0.515946	-0.549718
C	2.607926	-0.686607	0.929726
C	-3.317546	-1.302291	0.802699
C	3.681480	-1.498264	-1.067711
C	-5.915496	0.194147	3.424554
C	-6.423869	3.109111	0.192825
C	7.766388	0.201942	-1.916752
C	6.211946	2.579470	1.618772
H	-0.787157	0.082640	-1.767832
H	0.545561	-1.172364	1.162645
H	-2.234971	-3.139997	0.661853
H	2.432956	-2.553879	-2.438537
H	-2.565293	1.543150	-0.882695
H	2.664123	-0.153497	1.870327
H	-4.016226	-1.693263	1.531397
H	4.560067	-1.612090	-1.689329
H	-4.862011	0.470707	3.471194
H	-6.084592	-0.654523	4.082342
H	-6.527946	1.031546	3.757130
H	-5.399680	3.319944	-0.117415
H	-7.024755	2.861969	-0.682692
H	-6.837490	3.991301	0.674482
H	8.360717	-0.664695	-2.195385
H	7.231490	0.567011	-2.793768
H	8.429418	0.983476	-1.544211
H	5.249397	2.392557	2.096365
H	6.954109	2.788325	2.385080
H	6.126374	3.440176	0.955817

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	1.771384
S1	C12	1.770456
S2	P4	1.910633
S3	P5	1.915100
P4	O6	1.627993
P4	O9	1.591314
P4	O8	1.587866
P5	O10	1.593016
P5	O11	1.590623
P5	O7	1.616516
O6	C14	1.372174
O7	C15	1.375742
O8	C24	1.435556
O9	C25	1.431868
O10	C26	1.432136
O11	C27	1.430649
C12	C16	1.392876
C12	C18	1.388778
C13	C17	1.391733
C13	C19	1.390823
C14	C22	1.385363
C14	C20	1.388166
C15	C21	1.385487
C15	C23	1.385753
C16	H28	1.082549
C16	C20	1.383430
C17	C21	1.384215
C17	H29	1.082117
C18	C22	1.387278
C18	H30	1.082087
C19	C23	1.386470
C19	H31	1.082862
C20	H32	1.082651
C21	H33	1.082633
C22	H34	1.082596
C23	H35	1.082257
C24	H36	1.090180
C24	H38	1.089467
C24	H37	1.086977
C25	H41	1.086892
C25	H39	1.090717
C25	H40	1.090263
C26	H43	1.090206
C26	H44	1.090500
C26	H42	1.087163
C27	H47	1.089792
C27	H46	1.087039
C27	H45	1.090657

Solvation input


CPCM Dielectric	-0.03411936Eh
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	-2950.73670001	Eh
Nuclear Repulsion	3261.15427067	Eh
Electronic Energy	-6211.89097068	Eh
One Electron Energy	-10553.62287972	Eh
Two Electron Energy	4341.73190904	Eh
Potential Energy	-5893.29859436	Eh
Kinetic Energy	2942.56189436	Eh
Virial Ratio	2.00277813
Dispersion correction	-0.023691861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.23998	-4.82450	1.41547
y	10.04461	-8.29235	1.75226
z	7.65546	-5.63955	2.01591
μ [Debye]			7.68358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73670001	Eh
Final Single Point Energy	-2950.76039187
CPCM Dielectric	-0.03411936	Eh
Nuclear Repulsion	3261.15427067	Eh
Dispersion correction	-0.023691861	Eh

Report data

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