Temephos_CONF166_octanol

Title:	Temephos_CONF166_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392550
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_CONF166_octanol
S	0.072856	-3.729753	0.029860
S	-4.517935	1.079118	-1.848052
S	3.302716	2.128224	0.767181
P	-4.801015	1.159120	0.045290
P	4.864869	1.282230	0.050155
O	-4.626044	-0.232481	0.856059
O	4.608577	-0.039733	-0.846899
O	-6.246798	1.589628	0.551143
O	-3.859366	2.125303	0.888520
O	5.781088	2.141154	-0.929963
O	5.940450	0.725940	1.083704
C	-1.304824	-2.640928	0.262679
C	1.399380	-2.580521	-0.210032
C	-3.517306	-1.027592	0.652752
C	3.539964	-0.878940	-0.617295
C	-2.464201	-2.856463	-0.472472
C	1.307306	-1.554454	-1.147760
C	-1.267307	-1.620739	1.209663
C	2.574155	-2.751351	0.511802
C	-3.578052	-2.052886	-0.274513
C	2.371861	-0.692447	-1.341279
C	-2.367738	-0.802313	1.396347
C	3.653679	-1.903512	0.304770
C	-7.422592	1.099090	-0.102743
C	-3.291159	3.307315	0.313876
C	5.193317	2.930552	-1.971227
C	6.338955	1.516954	2.210845
H	-2.501639	-3.643669	-1.214476
H	0.401525	-1.417745	-1.724471
H	-0.376747	-1.454107	1.801847
H	2.653187	-3.540831	1.247922
H	-4.479530	-2.219636	-0.848997
H	2.300088	0.110731	-2.063344
H	-2.335123	-0.009454	2.132138
H	4.569313	-2.040072	0.865633
H	-7.481794	1.467656	-1.126614
H	-8.271121	1.474325	0.463109
H	-7.453985	0.009326	-0.108179
H	-2.636895	3.059639	-0.521076
H	-4.063391	3.999565	-0.021074
H	-2.707484	3.778636	1.100153
H	4.588797	2.319322	-2.642699
H	4.578747	3.729312	-1.556122
H	6.016119	3.364871	-2.533247
H	7.088439	0.938407	2.744428
H	6.777584	2.464516	1.896770
H	5.493085	1.708433	2.870774

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	1.771425
S1	C12	1.771369
S2	P4	1.916058
S3	P5	1.915765
P4	O9	1.590990
P4	O8	1.591073
P4	O6	1.620035
P5	O11	1.592029
P5	O10	1.593060
P5	O7	1.618017
O6	C14	1.379433
O7	C15	1.378013
O8	C24	1.432022
O9	C25	1.431861
O10	C26	1.432779
O11	C27	1.433512
C12	C16	1.389625
C12	C18	1.392470
C13	C19	1.389361
C13	C17	1.393063
C14	C22	1.387512
C14	C20	1.383741
C15	C23	1.383070
C15	C21	1.386866
C16	H28	1.082435
C16	C20	1.387656
C17	H29	1.082462
C17	C21	1.383395
C18	H30	1.082379
C18	C22	1.384059
C19	H31	1.082311
C19	C23	1.388188
C20	H32	1.081896
C21	H33	1.082416
C22	H34	1.082163
C23	H35	1.082405
C24	H38	1.090230
C24	H36	1.089797
C24	H37	1.086734
C25	H41	1.086762
C25	H40	1.089837
C25	H39	1.089289
C26	H44	1.086969
C26	H43	1.089966
C26	H42	1.090835
C27	H46	1.090373
C27	H45	1.086809
C27	H47	1.089801

Solvation input


CPCM Dielectric	-0.03037119Eh
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	-2950.73636349	Eh
Nuclear Repulsion	3351.90079585	Eh
Electronic Energy	-6302.63715933	Eh
One Electron Energy	-10735.70265758	Eh
Two Electron Energy	4433.06549825	Eh
Potential Energy	-5893.30918571	Eh
Kinetic Energy	2942.57282222	Eh
Virial Ratio	2.00277429
Dispersion correction	-0.023647049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.76716	-1.29366	0.47350
y	10.28852	-9.06677	1.22175
z	0.52469	-0.33239	0.19231
μ [Debye]			3.36619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73636349	Eh
Final Single Point Energy	-2950.76001054
CPCM Dielectric	-0.03037119	Eh
Nuclear Repulsion	3351.90079585	Eh
Dispersion correction	-0.023647049	Eh

Report data

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