Temephos_CONF581_water

Title:	Temephos_CONF581_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392014
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_CONF581_water
S	0.052043	-3.026680	-0.274436
S	-5.435803	-0.129604	3.154857
S	5.057932	0.946141	-2.959666
P	-5.624562	0.767403	1.476894
P	5.656650	0.921258	-1.138934
O	-5.012217	-0.006503	0.185305
O	4.507010	0.856541	-0.001354
O	-4.966919	2.212751	1.467534
O	-7.091999	1.052131	0.933667
O	6.576621	-0.296977	-0.691688
O	6.496239	2.173228	-0.630685
C	-1.420017	-2.058138	-0.121557
C	1.342819	-1.819845	-0.188041
C	-3.809810	-0.669950	0.137991
C	3.463103	-0.047724	-0.089061
C	-2.535166	-2.436474	-0.862108
C	2.486425	-2.137512	0.536662
C	-1.515753	-0.981045	0.753240
C	1.271295	-0.606127	-0.867922
C	-3.734308	-1.756331	-0.718695
C	3.559468	-1.258260	0.573217
C	-2.698261	-0.270082	0.868352
C	2.324621	0.289310	-0.805831
C	-4.914531	3.035422	0.288534
C	-8.082228	0.016724	0.891549
C	7.606118	-0.808757	-1.548292
C	6.075243	3.514039	-0.911890
H	-2.477869	-3.263907	-1.557734
H	2.548473	-3.070801	1.081191
H	-0.664359	-0.673623	1.345818
H	0.392239	-0.347340	-1.443296
H	-4.601811	-2.058568	-1.290990
H	4.447447	-1.507327	1.139198
H	-2.729332	0.585924	1.528499
H	2.261993	1.240769	-1.316186
H	-4.518145	2.489000	-0.566444
H	-4.246684	3.860219	0.520028
H	-5.901072	3.428644	0.048266
H	-9.015055	0.490109	0.598892
H	-7.818893	-0.745353	0.158526
H	-8.205144	-0.445593	1.870823
H	8.419731	-0.091016	-1.647839
H	7.979937	-1.713441	-1.077180
H	7.211183	-1.052223	-2.534186
H	5.932675	3.663966	-1.981824
H	5.151780	3.750761	-0.383765
H	6.867618	4.168595	-0.559799

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	1.769186
S1	C12	1.768730
S2	P4	1.912018
S3	P5	1.916807
P4	O8	1.587959
P4	O9	1.590452
P4	O6	1.625453
P5	O11	1.590803
P5	O7	1.618626
P5	O10	1.590746
O6	C14	1.374112
O7	C15	1.383882
O8	C24	1.438601
O9	C25	1.433316
O10	C26	1.433720
O11	C27	1.433209
C12	C16	1.391083
C12	C18	1.390886
C13	C17	1.390662
C13	C19	1.393006
C14	C22	1.388835
C14	C20	1.385581
C15	C23	1.386900
C15	C21	1.383219
C16	H28	1.082508
C16	C20	1.386039
C17	H29	1.082308
C17	C21	1.387747
C18	C22	1.384574
C18	H30	1.081910
C19	H31	1.082019
C19	C23	1.383892
C20	H32	1.082326
C21	H33	1.082070
C22	H34	1.081437
C23	H35	1.081508
C24	H37	1.086232
C24	H36	1.089351
C24	H38	1.088860
C25	H39	1.086236
C25	H41	1.089873
C25	H40	1.089692
C26	H42	1.089508
C26	H44	1.089604
C26	H43	1.086343
C27	H45	1.089753
C27	H46	1.089834
C27	H47	1.086402

Solvation input


CPCM Dielectric	-0.03718613Eh
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	-2950.72087706	Eh
Nuclear Repulsion	3262.29100609	Eh
Electronic Energy	-6213.01188315	Eh
One Electron Energy	-10556.02253601	Eh
Two Electron Energy	4343.01065286	Eh
Potential Energy	-5893.26874139	Eh
Kinetic Energy	2942.54786433	Eh
Virial Ratio	2.00277753
Dispersion correction	-0.023296863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.22285	-1.08965	0.13320
y	7.17620	-5.91772	1.25848
z	-5.87285	4.46719	-1.40566
μ [Debye]			4.80755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72087706	Eh
Final Single Point Energy	-2950.74417392
CPCM Dielectric	-0.03718613	Eh
Nuclear Repulsion	3262.29100609	Eh
Dispersion correction	-0.023296863	Eh

Report data

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