Temephos_CONF161_water

Title:	Temephos_CONF161_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392190
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_CONF161_water
S	0.037913	-4.023008	0.486422
S	-2.405201	2.305128	0.790079
S	3.353992	0.762861	-2.966093
P	-4.119618	1.461756	0.937937
P	4.007487	1.175403	-1.212484
O	-4.277914	0.022991	0.213301
O	4.392069	-0.094521	-0.275946
O	-5.369895	2.227669	0.318877
O	-4.642188	1.113822	2.400133
O	5.354241	2.015550	-1.116997
O	3.038707	1.980088	-0.241229
C	-1.275120	-2.830164	0.388263
C	1.413313	-2.912714	0.320989
C	-3.277118	-0.929231	0.282455
C	3.426013	-1.062332	-0.053234
C	-2.231687	-2.771018	1.393166
C	2.312214	-3.067883	-0.726158
C	-1.345041	-1.947753	-0.687350
C	1.566991	-1.858908	1.218107
C	-3.243083	-1.820065	1.340482
C	3.329215	-2.141145	-0.914194
C	-2.336845	-0.985055	-0.735193
C	2.566251	-0.921627	1.026358
C	-5.274658	2.885494	-0.951818
C	-4.393482	1.991792	3.506731
C	6.459947	1.746673	-1.990290
C	2.026781	2.872031	-0.727919
H	-2.182674	-3.449267	2.234868
H	2.203572	-3.888365	-1.422937
H	-0.611983	-1.994010	-1.482398
H	0.886662	-1.746895	2.052332
H	-3.985778	-1.772500	2.125997
H	4.017327	-2.245119	-1.742065
H	-2.386345	-0.289726	-1.562568
H	2.673093	-0.090765	1.710861
H	-4.512768	3.664653	-0.930399
H	-6.245831	3.335946	-1.140270
H	-5.048268	2.175030	-1.747256
H	-4.812553	2.982239	3.329630
H	-4.883439	1.545670	4.368049
H	-3.325070	2.076501	3.701919
H	7.219933	2.489196	-1.762681
H	6.865611	0.750345	-1.815037
H	6.163288	1.841450	-3.034792
H	1.467463	3.203016	0.143498
H	2.469970	3.736209	-1.221710
H	1.353243	2.362468	-1.416008

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	1.775344
S1	C12	1.776673
S2	P4	1.916341
S3	P5	1.916348
P4	O9	1.591275
P4	O8	1.591556
P4	O6	1.618703
P5	O11	1.590405
P5	O10	1.590192
P5	O7	1.624104
O6	C14	1.383149
O7	C15	1.385468
O8	C24	1.434040
O9	C25	1.434310
O10	C26	1.434406
O11	C27	1.434024
C12	C16	1.388650
C12	C18	1.393012
C13	C19	1.392460
C13	C17	1.388747
C14	C20	1.383533
C14	C22	1.386664
C15	C23	1.387266
C15	C21	1.383640
C16	H28	1.082075
C16	C20	1.389248
C17	C21	1.388702
C17	H29	1.081894
C18	C22	1.383023
C18	H30	1.082412
C19	C23	1.383396
C19	H31	1.082278
C20	H32	1.082078
C21	H33	1.081517
C22	H34	1.081888
C23	H35	1.081800
C24	H36	1.089965
C24	H38	1.090290
C24	H37	1.087013
C25	H41	1.089393
C25	H39	1.089941
C25	H40	1.086716
C26	H43	1.089930
C26	H44	1.089942
C26	H42	1.086612
C27	H46	1.089518
C27	H45	1.087086
C27	H47	1.089392

Solvation input


CPCM Dielectric	-0.03326690Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.71874015	Eh
Nuclear Repulsion	3442.11531505	Eh
Electronic Energy	-6392.83405520	Eh
One Electron Energy	-10916.37741484	Eh
Two Electron Energy	4523.54335964	Eh
Potential Energy	-5893.27866234	Eh
Kinetic Energy	2942.55992219	Eh
Virial Ratio	2.00277269
Dispersion correction	-0.024752020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.38950	1.86711	-0.52238
y	10.94045	-9.53610	1.40436
z	1.01315	-0.54079	0.47236
μ [Debye]			3.99332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71874015	Eh
Final Single Point Energy	-2950.74349217
CPCM Dielectric	-0.0332669	Eh
Nuclear Repulsion	3442.11531505	Eh
Dispersion correction	-0.024752020	Eh

Report data

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