Temephos_CONF226_water

Title:	Temephos_CONF226_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392156
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_CONF226_water
S	0.083546	-2.868820	0.740645
S	-6.398405	-1.311117	-0.436281
S	5.995422	0.613406	1.783921
P	-5.819521	0.515355	-0.463877
P	5.750554	1.179728	-0.028580
O	-4.494771	0.860624	0.401169
O	4.818574	0.240001	-0.958519
O	-6.825545	1.613642	0.098552
O	-5.413732	1.132277	-1.874424
O	5.063075	2.592528	-0.279354
O	7.050531	1.286842	-0.940808
C	-1.257407	-1.720501	0.618121
C	1.467999	-1.886334	0.241715
C	-3.427233	-0.017112	0.452336
C	3.708894	-0.442853	-0.511749
C	-2.174376	-1.655059	1.660625
C	2.444389	-2.475091	-0.553686
C	-1.438327	-0.928545	-0.512682
C	1.627039	-0.568953	0.661621
C	-3.274037	-0.813862	1.572019
C	3.576368	-1.760097	-0.914629
C	-2.515502	-0.063473	-0.591992
C	2.735470	0.162485	0.271580
C	-7.578838	1.372187	1.294658
C	-6.162585	0.827476	-3.058345
C	5.423251	3.735869	0.508280
C	8.083594	0.296248	-0.862096
H	-2.036972	-2.258790	2.548086
H	2.329303	-3.494005	-0.899711
H	-0.736336	-0.975184	-1.334868
H	0.881720	-0.096270	1.287552
H	-3.991827	-0.765071	2.380300
H	4.339466	-2.220667	-1.528252
H	-2.641573	0.566154	-1.462756
H	2.822012	1.195570	0.580936
H	-6.923025	1.189467	2.145800
H	-8.252063	0.525592	1.165308
H	-8.160951	2.270586	1.479574
H	-5.688906	1.372026	-3.870224
H	-6.132189	-0.240001	-3.273056
H	-7.198540	1.152316	-2.965758
H	4.836988	4.568064	0.128938
H	5.183637	3.575108	1.558710
H	6.482820	3.969222	0.406675
H	8.835998	0.576904	-1.593579
H	8.532516	0.280925	0.130303
H	7.700939	-0.695173	-1.104085

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	1.769441
S1	C12	1.769690
S2	P4	1.916212
S3	P5	1.914639
P4	O8	1.592057
P4	O9	1.592137
P4	O6	1.619407
P5	O11	1.591720
P5	O10	1.591075
P5	O7	1.617548
O6	C14	1.382995
O7	C15	1.377419
O8	C24	1.434022
O9	C25	1.433650
O10	C26	1.434337
O11	C27	1.433419
C12	C16	1.389939
C12	C18	1.392351
C13	C17	1.390192
C13	C19	1.391800
C14	C20	1.382740
C14	C22	1.387092
C15	C23	1.388378
C15	C21	1.383838
C16	H28	1.082108
C16	C20	1.387342
C17	C21	1.386677
C17	H29	1.082203
C18	C22	1.383816
C18	H30	1.082107
C19	C23	1.384107
C19	H31	1.081998
C20	H32	1.082091
C21	H33	1.082117
C22	H34	1.081921
C23	H35	1.081876
C24	H36	1.089917
C24	H38	1.086356
C24	H37	1.089351
C25	H39	1.086303
C25	H41	1.089631
C25	H40	1.089280
C26	H42	1.086349
C26	H44	1.089708
C26	H43	1.089340
C27	H46	1.089322
C27	H45	1.086254
C27	H47	1.089908

Solvation input


CPCM Dielectric	-0.03645277Eh
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	-2950.72134510	Eh
Nuclear Repulsion	3256.77021910	Eh
Electronic Energy	-6207.49156420	Eh
One Electron Energy	-10545.41032378	Eh
Two Electron Energy	4337.91875958	Eh
Potential Energy	-5893.29487907	Eh
Kinetic Energy	2942.57353396	Eh
Virial Ratio	2.00276894
Dispersion correction	-0.023127542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.03239	0.09255	0.12493
y	8.51325	-6.81528	1.69797
z	-3.41036	2.59346	-0.81690
μ [Debye]			4.79991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7213451	Eh
Final Single Point Energy	-2950.74447265
CPCM Dielectric	-0.03645277	Eh
Nuclear Repulsion	3256.7702191	Eh
Dispersion correction	-0.023127542	Eh

Report data

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