Temephos_CONF630_water

Title:	Temephos_CONF630_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391989
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_CONF630_water
S	0.063549	-3.001853	-0.128913
S	-6.586950	-0.970619	-0.344994
S	6.128636	-0.411503	1.960027
P	-5.788793	0.769435	-0.300110
P	5.896866	0.822928	0.518544
O	-4.356649	0.883741	0.439641
O	4.931537	0.313250	-0.686440
O	-6.584795	1.924238	0.453465
O	-5.448615	1.455650	-1.696051
O	5.311830	2.227791	0.980308
O	7.175213	1.245976	-0.331315
C	-1.252313	-1.825914	0.016273
C	1.484963	-1.955938	-0.281470
C	-3.351821	-0.047768	0.264727
C	3.791139	-0.435774	-0.503505
C	-1.417524	-0.806716	-0.918616
C	1.639833	-0.801727	0.481271
C	-2.156761	-1.957011	1.063595
C	2.497194	-2.342977	-1.152888
C	-2.461726	0.092772	-0.790258
C	2.783757	-0.030889	0.360983
C	-3.221123	-1.074604	1.182352
C	3.659591	-1.592903	-1.251981
C	-7.299352	1.657782	1.666972
C	-6.405034	1.449765	-2.764515
C	4.972143	3.272172	0.049948
C	8.147533	0.276576	-0.744335
H	-0.726629	-0.702797	-1.745083
H	0.865717	-0.489070	1.169586
H	-2.031488	-2.742165	1.797559
H	2.385950	-3.230612	-1.762223
H	-2.576874	0.898877	-1.502931
H	2.876889	0.878551	0.940590
H	-3.921853	-1.170036	2.001061
H	4.449591	-1.897185	-1.926264
H	-8.105392	0.945196	1.496013
H	-7.720022	2.605429	1.991649
H	-6.635204	1.277197	2.442902
H	-6.642936	0.430850	-3.068777
H	-7.319977	1.967640	-2.477413
H	-5.943273	1.975162	-3.595769
H	4.330830	2.904090	-0.750591
H	4.431305	4.024623	0.617693
H	5.870182	3.718663	-0.374435
H	8.884259	0.810861	-1.338092
H	8.637153	-0.170935	0.120108
H	7.696827	-0.506505	-1.354622

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	1.771336
S1	C12	1.770707
S2	P4	1.914904
S3	P5	1.911913
P4	O6	1.615962
P4	O9	1.592251
P4	O8	1.592189
P5	O11	1.592294
P5	O10	1.590325
P5	O7	1.625921
O6	C14	1.381298
O7	C15	1.376594
O8	C24	1.433244
O9	C25	1.434011
O10	C26	1.439336
O11	C27	1.433781
C12	C18	1.389999
C12	C16	1.392866
C13	C17	1.392107
C13	C19	1.390604
C14	C22	1.383297
C14	C20	1.387449
C15	C21	1.387836
C15	C23	1.384366
C16	C20	1.384165
C16	H28	1.082212
C17	C21	1.384638
C17	H29	1.082029
C18	C22	1.387664
C18	H30	1.082064
C19	C23	1.386938
C19	H31	1.082386
C20	H32	1.082112
C21	H33	1.082450
C22	H34	1.081857
C23	H35	1.082287
C24	H38	1.089956
C24	H37	1.086468
C24	H36	1.089360
C25	H41	1.086392
C25	H40	1.089836
C25	H39	1.089661
C26	H43	1.086749
C26	H44	1.089004
C26	H42	1.089784
C27	H45	1.086634
C27	H47	1.090322
C27	H46	1.089613

Solvation input


CPCM Dielectric	-0.03881071Eh
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	-2950.72197169	Eh
Nuclear Repulsion	3254.83964840	Eh
Electronic Energy	-6205.56162008	Eh
One Electron Energy	-10541.19603615	Eh
Two Electron Energy	4335.63441607	Eh
Potential Energy	-5893.25315058	Eh
Kinetic Energy	2942.53117889	Eh
Virial Ratio	2.00278359
Dispersion correction	-0.023520050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.02392	1.64659	-0.37734
y	10.52470	-8.26063	2.26408
z	-6.88763	5.08035	-1.80729
μ [Debye]			7.42567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72197169	Eh
Final Single Point Energy	-2950.74549174
CPCM Dielectric	-0.03881071	Eh
Nuclear Repulsion	3254.8396484	Eh
Dispersion correction	-0.023520050	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License