Temephos_CONF698_water

Title:	Temephos_CONF698_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391960
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_CONF698_water
S	-0.025356	-4.050041	-0.279225
S	-2.727113	2.279786	0.037962
S	5.829191	2.358051	0.521433
P	-4.320879	1.253764	0.313993
P	4.347437	1.298545	-0.062959
O	-4.444104	-0.121903	-0.533191
O	4.333969	-0.148455	0.657580
O	-5.708383	1.934589	-0.063579
O	-4.595088	0.721597	1.788033
O	2.874458	1.809766	0.255537
O	4.243382	1.006921	-1.629101
C	-1.376331	-2.902277	-0.385774
C	1.291249	-2.894750	0.015481
C	-3.425388	-1.056631	-0.487739
C	3.315597	-1.062441	0.429086
C	-1.385248	-1.924269	-1.376626
C	1.235083	-2.025967	1.102483
C	-2.420264	-2.973080	0.527304
C	2.382724	-2.859137	-0.841998
C	-2.403545	-0.988667	-1.422566
C	2.240419	-1.097572	1.304455
C	-3.454553	-2.048752	0.476598
C	3.405675	-1.943183	-0.633899
C	-5.839022	2.740500	-1.243095
C	-4.217391	1.482730	2.943052
C	2.444597	3.118503	-0.142657
C	5.417535	0.739165	-2.406069
H	-0.584105	-1.876633	-2.102786
H	0.396593	-2.057926	1.786206
H	-2.422281	-3.732744	1.297714
H	2.434347	-3.530574	-1.688757
H	-2.406900	-0.217001	-2.180604
H	2.193126	-0.415722	2.143409
H	-4.265322	-2.098561	1.191123
H	4.257531	-1.918624	-1.301080
H	-5.625780	2.162565	-2.142256
H	-5.176807	3.604637	-1.199316
H	-6.871131	3.078744	-1.272421
H	-4.697798	2.460636	2.949576
H	-4.553137	0.914833	3.806154
H	-3.136528	1.606621	2.989241
H	1.437930	3.246022	0.245733
H	3.093212	3.886626	0.278719
H	2.425278	3.211932	-1.228009
H	6.031339	1.634515	-2.495387
H	6.011113	-0.066261	-1.974162
H	5.073385	0.437009	-3.391301

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	1.776231
S1	C12	1.775908
S2	P4	1.915465
S3	P5	1.913024
P4	O9	1.590970
P4	O8	1.590990
P4	O6	1.620298
P5	O10	1.591369
P5	O11	1.596456
P5	O7	1.616529
O6	C14	1.383317
O7	C15	1.387322
O8	C24	1.434509
O9	C25	1.433892
O10	C26	1.433922
O11	C27	1.433181
C12	C18	1.388712
C12	C16	1.392252
C13	C19	1.388473
C13	C17	1.392664
C14	C22	1.383872
C14	C20	1.386609
C15	C21	1.386908
C15	C23	1.383386
C16	C20	1.383615
C16	H28	1.082316
C17	H29	1.082388
C17	C21	1.383261
C18	H30	1.081954
C18	C22	1.388059
C19	H31	1.081893
C19	C23	1.388778
C20	H32	1.081712
C21	H33	1.082127
C22	H34	1.081838
C23	H35	1.082309
C24	H38	1.086516
C24	H37	1.089577
C24	H36	1.089941
C25	H41	1.088920
C25	H39	1.089557
C25	H40	1.086360
C26	H43	1.090079
C26	H42	1.086502
C26	H44	1.089537
C27	H46	1.089766
C27	H47	1.086471
C27	H45	1.089213

Solvation input


CPCM Dielectric	-0.03693877Eh
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	-2950.72000419	Eh
Nuclear Repulsion	3416.94158973	Eh
Electronic Energy	-6367.66159393	Eh
One Electron Energy	-10865.41608888	Eh
Two Electron Energy	4497.75449495	Eh
Potential Energy	-5893.28678092	Eh
Kinetic Energy	2942.56677673	Eh
Virial Ratio	2.00277079
Dispersion correction	-0.024561352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.40016	4.57980	-1.82036
y	7.36079	-6.94500	0.41579
z	-4.04144	3.01284	-1.02860
μ [Debye]			5.41863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72000419	Eh
Final Single Point Energy	-2950.74456554
CPCM Dielectric	-0.03693877	Eh
Nuclear Repulsion	3416.94158973	Eh
Dispersion correction	-0.024561352	Eh

Report data

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