Temephos_CONF788_octanol

Title:	Temephos_CONF788_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392288
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_CONF788_octanol
S	-0.043821	-3.132136	-0.931837
S	-6.680272	-0.750840	0.056303
S	4.915321	1.653139	-2.092493
P	-5.595293	0.686912	0.700489
P	5.405864	1.115945	-0.319154
O	-4.216405	0.308572	1.454300
O	5.119068	-0.427152	0.069915
O	-6.320310	1.541442	1.825457
O	-5.032522	1.707835	-0.394215
O	6.942842	1.229457	0.076671
O	4.691685	1.859005	0.893256
C	-1.260331	-2.065895	-0.213885
C	1.467515	-2.267133	-0.614070
C	-3.254338	-0.483960	0.865903
C	3.898223	-1.022196	-0.170412
C	-1.244190	-0.688071	-0.415257
C	1.735461	-1.676940	0.618295
C	-2.286703	-2.643012	0.525004
C	2.433934	-2.242938	-1.613447
C	-2.233798	0.107277	0.135793
C	2.942442	-1.035102	0.834655
C	-3.296997	-1.853929	1.054837
C	3.657877	-1.629148	-1.390438
C	-5.683001	2.638531	2.498270
C	-5.841920	2.149433	-1.488308
C	7.976540	0.811829	-0.820842
C	4.502085	3.277740	0.890684
H	-0.456508	-0.225628	-0.995641
H	1.001740	-1.704748	1.413468
H	-2.301449	-3.711268	0.698860
H	2.235215	-2.692545	-2.578050
H	-2.207425	1.180295	-0.002039
H	3.147520	-0.571606	1.791024
H	-4.092717	-2.302241	1.634735
H	4.410716	-1.617356	-2.167275
H	-5.142849	3.284950	1.806366
H	-5.000503	2.275093	3.265896
H	-6.474766	3.214784	2.970469
H	-6.644838	2.800924	-1.143231
H	-5.188966	2.708381	-2.153367
H	-6.268166	1.304754	-2.029304
H	7.877099	1.297168	-1.791926
H	8.919902	1.106760	-0.368854
H	7.966225	-0.270252	-0.953191
H	3.882487	3.510415	1.752740
H	5.455004	3.798911	0.983046
H	3.994134	3.607028	-0.015818

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	1.770125
S1	C12	1.769808
S2	P4	1.912926
S3	P5	1.916753
P4	O8	1.587899
P4	O9	1.599178
P4	O6	1.616386
P5	O11	1.591266
P5	O10	1.591183
P5	O7	1.617027
O6	C14	1.378365
O7	C15	1.379238
O8	C24	1.436121
O9	C25	1.430795
O10	C26	1.431249
O11	C27	1.431350
C12	C18	1.390130
C12	C16	1.392555
C13	C19	1.390434
C13	C17	1.392425
C14	C22	1.383593
C14	C20	1.387128
C15	C21	1.387027
C15	C23	1.383698
C16	H28	1.082193
C16	C20	1.384037
C17	C21	1.384041
C17	H29	1.082322
C18	C22	1.387108
C18	H30	1.082411
C19	C23	1.387266
C19	H31	1.082633
C20	H32	1.082156
C21	H33	1.082371
C22	H34	1.081867
C23	H35	1.081842
C24	H36	1.090116
C24	H37	1.089560
C24	H38	1.087167
C25	H40	1.086773
C25	H39	1.090044
C25	H41	1.089883
C26	H44	1.090194
C26	H42	1.090159
C26	H43	1.086835
C27	H47	1.090042
C27	H45	1.086821
C27	H46	1.090048

Solvation input


CPCM Dielectric	-0.03175252Eh
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	-2950.73591664	Eh
Nuclear Repulsion	3283.93127656	Eh
Electronic Energy	-6234.66719321	Eh
One Electron Energy	-10599.22532347	Eh
Two Electron Energy	4364.55813027	Eh
Potential Energy	-5893.29835305	Eh
Kinetic Energy	2942.56243641	Eh
Virial Ratio	2.00277767
Dispersion correction	-0.023322308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.94625	-3.47961	1.46665
y	14.58330	-12.04891	2.53439
z	2.15557	-1.31389	0.84168
μ [Debye]			7.74419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73591664	Eh
Final Single Point Energy	-2950.75923895
CPCM Dielectric	-0.03175252	Eh
Nuclear Repulsion	3283.93127656	Eh
Dispersion correction	-0.023322308	Eh

Report data

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