Temephos_CONF28_octanol

Title:	Temephos_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392495
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_CONF28_octanol
S	0.043014	-2.986286	0.314254
S	-5.276044	1.138681	2.695404
S	4.969243	0.939315	-2.797236
P	-5.861427	0.811759	0.901686
P	5.836554	0.755074	-1.099492
O	-4.719806	0.481052	-0.192403
O	4.897327	0.377326	0.160550
O	-6.619990	2.000085	0.162613
O	-6.844601	-0.414083	0.652429
O	6.955870	-0.365311	-0.946020
O	6.587691	2.037077	-0.530326
C	-1.334544	-1.883710	0.197993
C	1.450200	-1.920107	0.224578
C	-3.621221	-0.320624	-0.008092
C	3.768529	-0.401290	0.129238
C	-2.491769	-2.231633	0.885384
C	2.521770	-2.320875	-0.564120
C	-1.335014	-0.744911	-0.602963
C	1.553123	-0.752667	0.977163
C	-3.642670	-1.466024	0.772107
C	3.691693	-1.575659	-0.601366
C	-2.467401	0.046031	-0.686538
C	2.699859	0.018182	0.909983
C	-6.224568	3.362438	0.358097
C	-7.979330	-0.632811	1.499138
C	7.992773	-0.507067	-1.923921
C	6.015010	3.343561	-0.650308
H	-2.511039	-3.110067	1.518090
H	2.455644	-3.223166	-1.158416
H	-0.452959	-0.458998	-1.160989
H	0.736427	-0.430954	1.610447
H	-4.533169	-1.783306	1.297413
H	4.521803	-1.926208	-1.200092
H	-2.460323	0.938893	-1.298705
H	2.774103	0.934672	1.481352
H	-5.195100	3.527270	0.040604
H	-6.332765	3.655263	1.401508
H	-6.887395	3.965886	-0.254897
H	-8.663648	0.215106	1.473697
H	-8.488900	-1.511225	1.112139
H	-7.669929	-0.820507	2.526962
H	7.576183	-0.701073	-2.912770
H	8.623023	0.381303	-1.962620
H	8.595052	-1.357561	-1.616125
H	5.877426	3.616755	-1.696093
H	5.058795	3.407368	-0.130240
H	6.717687	4.031472	-0.188983

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	1.767753
S1	C12	1.768292
S2	P4	1.914935
S3	P5	1.915335
P4	O8	1.591781
P4	O6	1.615455
P4	O9	1.591053
P5	O10	1.591127
P5	O11	1.591128
P5	O7	1.616337
O6	C14	1.372423
O7	C15	1.371644
O8	C24	1.431984
O9	C25	1.432609
O10	C26	1.432324
O11	C27	1.431524
C12	C16	1.390225
C12	C18	1.392262
C13	C19	1.392801
C13	C17	1.389576
C14	C22	1.387813
C14	C20	1.386042
C15	C21	1.385218
C15	C23	1.388371
C16	H28	1.082744
C16	C20	1.386925
C17	C21	1.387607
C17	H29	1.082446
C18	H30	1.082202
C18	C22	1.383790
C19	H31	1.082377
C19	C23	1.383374
C20	H32	1.081482
C21	H33	1.081869
C22	H34	1.082590
C23	H35	1.082557
C24	H37	1.089110
C24	H38	1.085933
C24	H36	1.089851
C25	H41	1.089670
C25	H40	1.086757
C25	H39	1.089909
C26	H42	1.090416
C26	H44	1.086655
C26	H43	1.089915
C27	H45	1.089601
C27	H47	1.086185
C27	H46	1.090362

Solvation input


CPCM Dielectric	-0.03081415Eh
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	-2950.73566659	Eh
Nuclear Repulsion	3238.15231675	Eh
Electronic Energy	-6188.88798334	Eh
One Electron Energy	-10507.88159056	Eh
Two Electron Energy	4318.99360723	Eh
Potential Energy	-5893.29964522	Eh
Kinetic Energy	2942.56397863	Eh
Virial Ratio	2.00277706
Dispersion correction	-0.022676896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27416	0.35212	0.07796
y	7.50526	-6.36654	1.13872
z	-0.86912	0.72943	-0.13968
μ [Debye]			2.92282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73566659	Eh
Final Single Point Energy	-2950.75834349
CPCM Dielectric	-0.03081415	Eh
Nuclear Repulsion	3238.15231675	Eh
Dispersion correction	-0.022676896	Eh

Report data

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