Temephos_CONF190_octanol

Title:	Temephos_CONF190_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392540
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_CONF190_octanol
S	0.050064	-3.190484	-0.319607
S	-5.528780	0.266911	3.093031
S	4.911358	1.338975	-2.883710
P	-5.528272	0.888629	1.280709
P	5.586433	0.943940	-1.134167
O	-4.987838	-0.136084	0.155429
O	4.496864	0.693617	0.032305
O	-4.655017	2.172475	0.934775
O	-6.938527	1.264037	0.649614
O	6.485837	-0.359025	-0.976450
O	6.480454	2.061774	-0.439680
C	-1.417567	-2.218042	-0.151075
C	1.342823	-1.984963	-0.229870
C	-3.791606	-0.801969	0.120400
C	3.462746	-0.209127	-0.100453
C	-1.557343	-1.263165	0.850138
C	1.233588	-0.722257	-0.806355
C	-2.483717	-2.465554	-1.008494
C	2.527568	-2.352327	0.400412
C	-2.730450	-0.538026	0.978157
C	2.287057	0.173046	-0.728505
C	-3.673935	-1.772284	-0.863335
C	3.597167	-1.471307	0.451342
C	-4.601341	3.295193	1.822202
C	-8.108707	0.478728	0.902137
C	7.482315	-0.697480	-1.947929
C	6.128748	3.447527	-0.509837
H	-0.744815	-1.063553	1.536734
H	0.324379	-0.422270	-1.310786
H	-2.391985	-3.197503	-1.800806
H	2.622571	-3.326228	0.863890
H	-2.794790	0.208901	1.757404
H	2.192023	1.162203	-1.156024
H	-4.502502	-1.969841	-1.531411
H	4.514718	-1.758712	0.948301
H	-5.581477	3.760461	1.929410
H	-3.914635	4.009234	1.374998
H	-4.227644	3.003136	2.803434
H	-8.001545	-0.530302	0.502873
H	-8.324218	0.426717	1.969203
H	-8.930305	0.976975	0.393991
H	7.901037	-1.653025	-1.642665
H	7.045052	-0.797532	-2.941338
H	8.276146	0.049468	-1.972940
H	6.932734	3.996987	-0.026870
H	6.037629	3.779112	-1.544340
H	5.194541	3.643137	0.017504

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	1.769904
S1	C12	1.768612
S2	P4	1.915997
S3	P5	1.916424
P4	O9	1.589978
P4	O8	1.590756
P4	O6	1.615042
P5	O7	1.615698
P5	O11	1.590955
P5	O10	1.591075
O6	C14	1.369526
O7	C15	1.379120
O8	C24	1.432098
O9	C25	1.431712
O10	C26	1.432233
O11	C27	1.431409
C12	C18	1.390362
C12	C16	1.390595
C13	C17	1.392370
C13	C19	1.391342
C14	C20	1.389772
C14	C22	1.386756
C15	C21	1.386633
C15	C23	1.384068
C16	C20	1.385062
C16	H28	1.082340
C17	H29	1.082176
C17	C21	1.384711
C18	H30	1.082554
C18	C22	1.385032
C19	H31	1.082738
C19	C23	1.386662
C20	H32	1.081326
C21	H33	1.081774
C22	H34	1.082533
C23	H35	1.082345
C24	H37	1.086927
C24	H38	1.089845
C24	H36	1.090245
C25	H41	1.086962
C25	H40	1.089853
C25	H39	1.090430
C26	H43	1.089987
C26	H42	1.087005
C26	H44	1.090286
C27	H45	1.086994
C27	H47	1.090456
C27	H46	1.090160

Solvation input


CPCM Dielectric	-0.02974796Eh
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	-2950.73502818	Eh
Nuclear Repulsion	3255.53969305	Eh
Electronic Energy	-6206.27472123	Eh
One Electron Energy	-10542.64731552	Eh
Two Electron Energy	4336.37259429	Eh
Potential Energy	-5893.29703758	Eh
Kinetic Energy	2942.56200940	Eh
Virial Ratio	2.00277752
Dispersion correction	-0.022610765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.65946	-1.54030	0.11916
y	8.22051	-6.94169	1.27883
z	0.14641	-0.07444	0.07197
μ [Debye]			3.26972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73502818	Eh
Final Single Point Energy	-2950.75763895
CPCM Dielectric	-0.02974796	Eh
Nuclear Repulsion	3255.53969305	Eh
Dispersion correction	-0.022610765	Eh

Report data

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