Temephos_CONF138_water

Title:	Temephos_CONF138_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392211
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_CONF138_water
S	-0.047733	-4.191529	-0.468868
S	-3.213534	1.106257	3.046713
S	1.997375	2.050101	-1.297528
P	-3.835847	1.168238	1.233995
P	3.774074	1.561989	-0.769826
O	-4.319403	-0.238775	0.588270
O	4.129108	-0.014752	-0.838376
O	-2.815256	1.773082	0.167234
O	-5.183242	1.950237	0.928699
O	4.981694	2.185182	-1.599554
O	4.216638	1.889926	0.723250
C	-1.401399	-3.076414	-0.181055
C	1.244866	-2.973553	-0.554414
C	-3.364468	-1.206443	0.325188
C	3.167827	-0.998071	-0.721371
C	-1.748672	-2.148843	-1.159087
C	1.506873	-2.158603	0.543673
C	-2.078607	-3.093519	1.030900
C	1.977296	-2.814076	-1.723205
C	-2.726451	-1.203806	-0.906640
C	2.462412	-1.161444	0.461831
C	-3.068619	-2.154220	1.288894
C	2.944560	-1.821728	-1.809377
C	-1.396773	1.844172	0.353718
C	-5.465883	3.199054	1.572789
C	4.927794	2.235940	-3.031872
C	3.964350	3.187015	1.283039
H	-1.237203	-2.145223	-2.112729
H	0.951626	-2.286174	1.463867
H	-1.817975	-3.816572	1.792061
H	1.780437	-3.441793	-2.581950
H	-2.988301	-0.472376	-1.659571
H	2.656925	-0.525314	1.315652
H	-3.588247	-2.152360	2.237517
H	3.503914	-1.679314	-2.724705
H	-1.031722	2.588091	-0.348409
H	-0.931983	0.882759	0.141220
H	-1.144716	2.152568	1.367214
H	-6.447206	3.508321	1.225219
H	-5.486514	3.084085	2.655826
H	-4.733315	3.958160	1.300469
H	4.835145	1.237208	-3.458852
H	4.095861	2.853927	-3.368297
H	5.862851	2.679394	-3.361727
H	2.895017	3.393249	1.318636
H	4.362081	3.170483	2.293587
H	4.467227	3.968050	0.713234

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	1.778088
S1	C12	1.777281
S2	P4	1.917567
S3	P5	1.916607
P4	O8	1.595438
P4	O9	1.587514
P4	O6	1.621873
P5	O11	1.591440
P5	O10	1.592220
P5	O7	1.617671
O6	C14	1.384736
O7	C15	1.380097
O8	C24	1.432454
O9	C25	1.433277
O10	C26	1.434230
O11	C27	1.435079
C12	C16	1.391953
C12	C18	1.388430
C13	C17	1.392331
C13	C19	1.388510
C14	C22	1.383668
C14	C20	1.387254
C15	C21	1.387180
C15	C23	1.382757
C16	H28	1.082149
C16	C20	1.383068
C17	C21	1.383502
C17	H29	1.082280
C18	C22	1.388873
C18	H30	1.081712
C19	C23	1.388445
C19	H31	1.081769
C20	H32	1.081878
C21	H33	1.082362
C22	H34	1.081620
C23	H35	1.082120
C24	H37	1.088807
C24	H36	1.086122
C24	H38	1.088951
C25	H41	1.089521
C25	H40	1.089318
C25	H39	1.086023
C26	H42	1.090120
C26	H44	1.086180
C26	H43	1.089588
C27	H45	1.089620
C27	H47	1.089761
C27	H46	1.086126

Solvation input


CPCM Dielectric	-0.03351949Eh
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	-2950.71779278	Eh
Nuclear Repulsion	3490.32238744	Eh
Electronic Energy	-6441.04018022	Eh
One Electron Energy	-11012.06145133	Eh
Two Electron Energy	4571.02127111	Eh
Potential Energy	-5893.30131732	Eh
Kinetic Energy	2942.58352455	Eh
Virial Ratio	2.00276433
Dispersion correction	-0.026523341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.06260	-4.60759	1.45500
y	12.99616	-11.20863	1.78752
z	-2.65630	1.74072	-0.91558
μ [Debye]			6.30374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71779278	Eh
Final Single Point Energy	-2950.74431612
CPCM Dielectric	-0.03351949	Eh
Nuclear Repulsion	3490.32238744	Eh
Dispersion correction	-0.026523341	Eh

Report data

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