Temephos_CONF721_water

Title:	Temephos_CONF721_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391949
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_CONF721_water
S	-0.068362	-3.202039	-0.789533
S	-5.078807	1.861261	-1.240602
S	4.301969	2.277735	0.978883
P	-5.488102	1.007800	0.426341
P	5.376314	1.019016	0.017718
O	-4.239001	0.443381	1.279199
O	5.108778	-0.553995	0.286956
O	-6.426218	-0.276985	0.375000
O	-6.202123	1.893380	1.539710
O	5.259712	1.046536	-1.574094
O	6.916272	1.124439	0.391179
C	-1.286993	-2.071893	-0.182866
C	1.448211	-2.354652	-0.453493
C	-3.280029	-0.394248	0.740021
C	3.881073	-1.135008	0.029743
C	-2.404566	-2.599644	0.454593
C	1.712396	-1.794026	0.793703
C	-1.183360	-0.696041	-0.369909
C	2.418626	-2.314485	-1.447768
C	-3.413891	-1.761405	0.903839
C	2.922187	-1.165224	1.031418
C	-2.173723	0.147616	0.104101
C	3.644469	-1.711185	-1.205819
C	-7.581316	-0.313539	-0.475072
C	-5.736474	3.214580	1.843903
C	5.126806	2.273537	-2.301317
C	7.914473	0.270014	-0.193260
H	-2.491258	-3.666434	0.615153
H	0.973165	-1.835875	1.582934
H	-0.326000	-0.271819	-0.875541
H	2.222429	-2.743911	-2.421577
H	-4.277544	-2.172631	1.409446
H	3.127701	-0.725641	1.998203
H	-2.082014	1.218343	-0.018588
H	4.401950	-1.691249	-1.978035
H	-7.971910	-1.325813	-0.424680
H	-7.317928	-0.079382	-1.506072
H	-8.341310	0.384622	-0.125732
H	-5.630631	3.813621	0.939461
H	-6.483159	3.668782	2.489068
H	-4.782092	3.175906	2.368449
H	4.285658	2.858746	-1.931306
H	6.038962	2.865911	-2.237156
H	4.947541	2.000820	-3.337619
H	7.872608	-0.725740	0.245173
H	7.804546	0.200873	-1.274782
H	8.876284	0.721008	0.034743

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	1.769458
S1	C12	1.769276
S2	P4	1.916929
S3	P5	1.913747
P4	O6	1.614370
P4	O9	1.591750
P4	O8	1.591656
P5	O7	1.618156
P5	O11	1.588099
P5	O10	1.596314
O6	C14	1.382737
O7	C15	1.382387
O8	C24	1.434646
O9	C25	1.433503
O10	C26	1.432497
O11	C27	1.438060
C12	C18	1.392370
C12	C16	1.390627
C13	C19	1.389929
C13	C17	1.392693
C14	C20	1.383428
C14	C22	1.386335
C15	C21	1.386985
C15	C23	1.383682
C16	H28	1.082283
C16	C20	1.386796
C17	C21	1.384014
C17	H29	1.082173
C18	H30	1.081986
C18	C22	1.384652
C19	C23	1.387516
C19	H31	1.082222
C20	H32	1.081962
C21	H33	1.081731
C22	H34	1.081628
C23	H35	1.081893
C24	H37	1.089570
C24	H36	1.086187
C24	H38	1.089522
C25	H39	1.089985
C25	H41	1.089720
C25	H40	1.086313
C26	H43	1.089519
C26	H42	1.089453
C26	H44	1.086477
C27	H46	1.089291
C27	H47	1.086490
C27	H45	1.088808

Solvation input


CPCM Dielectric	-0.03644571Eh
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	-2950.72111999	Eh
Nuclear Repulsion	3286.49085919	Eh
Electronic Energy	-6237.21197918	Eh
One Electron Energy	-10604.90826737	Eh
Two Electron Energy	4367.69628819	Eh
Potential Energy	-5893.28173949	Eh
Kinetic Energy	2942.56061950	Eh
Virial Ratio	2.00277327
Dispersion correction	-0.023345780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.88551	-0.28984	0.59567
y	3.23184	-3.58897	-0.35713
z	-4.63630	3.73599	-0.90031
μ [Debye]			2.89021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72111999	Eh
Final Single Point Energy	-2950.74446577
CPCM Dielectric	-0.03644571	Eh
Nuclear Repulsion	3286.49085919	Eh
Dispersion correction	-0.023345780	Eh

Report data

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