Temephos_CONF743_water

Title:	Temephos_CONF743_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391941
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_CONF743_water
S	0.112276	-3.186835	0.668328
S	-4.700054	1.678007	2.754608
S	3.921752	2.307581	-1.348602
P	-5.405858	0.990466	1.114333
P	5.336101	1.036498	-1.115911
O	-4.357172	0.618856	-0.057640
O	4.963821	-0.512607	-1.395566
O	-6.330348	2.037474	0.358866
O	-6.217961	-0.383157	1.207629
O	6.622364	1.186789	-2.041430
O	5.986440	0.928518	0.332862
C	-1.189874	-2.010957	0.431105
C	1.526253	-2.314897	0.055886
C	-3.314303	-0.266363	0.140198
C	3.809664	-1.084936	-0.894261
C	-2.427386	-2.480972	0.004947
C	2.651182	-2.212928	0.864658
C	-1.024235	-0.657342	0.712075
C	1.553433	-1.799048	-1.237808
C	-3.499091	-1.610883	-0.129761
C	3.802853	-1.602260	0.388652
C	-2.084933	0.219406	0.558030
C	2.690582	-1.166879	-1.709940
C	-6.914097	1.764234	-0.927092
C	-7.112914	-0.630551	2.299943
C	6.496774	1.484504	-3.438621
C	6.250709	2.103930	1.111907
H	-2.563048	-3.527879	-0.233387
H	2.635652	-2.604697	1.872895
H	-0.069189	-0.277178	1.050358
H	0.686828	-1.884103	-1.880383
H	-4.457188	-1.977855	-0.472743
H	4.682027	-1.536110	1.015349
H	-1.954340	1.273913	0.761583
H	2.716191	-0.762966	-2.713290
H	-6.173005	1.881654	-1.715971
H	-7.705522	2.495018	-1.068260
H	-7.344249	0.764517	-0.973895
H	-6.575753	-0.636433	3.247568
H	-7.908015	0.114114	2.336837
H	-7.549542	-1.609909	2.125724
H	7.507057	1.562172	-3.830272
H	5.968294	0.689696	-3.964487
H	5.977656	2.430173	-3.591463
H	6.679590	1.761738	2.049277
H	6.962265	2.758113	0.609060
H	5.330829	2.651386	1.313627

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	1.770506
S1	C12	1.770468
S2	P4	1.913472
S3	P5	1.915771
P4	O8	1.587967
P4	O6	1.615969
P4	O9	1.598454
P5	O11	1.591711
P5	O10	1.591743
P5	O7	1.617568
O6	C14	1.382146
O7	C15	1.382370
O8	C24	1.438440
O9	C25	1.433630
O10	C26	1.434068
O11	C27	1.434693
C12	C18	1.392356
C12	C16	1.390669
C13	C17	1.389235
C13	C19	1.393012
C14	C22	1.386328
C14	C20	1.383748
C15	C21	1.383306
C15	C23	1.387224
C16	H28	1.082230
C16	C20	1.386994
C17	C21	1.387748
C17	H29	1.081788
C18	H30	1.082161
C18	C22	1.384737
C19	C23	1.384072
C19	H31	1.082193
C20	H32	1.081783
C21	H33	1.081699
C22	H34	1.081884
C23	H35	1.081902
C24	H36	1.088731
C24	H37	1.086429
C24	H38	1.089337
C25	H39	1.089298
C25	H41	1.086342
C25	H40	1.089987
C26	H43	1.089746
C26	H42	1.086322
C26	H44	1.089557
C27	H46	1.089551
C27	H45	1.086138
C27	H47	1.089302

Solvation input


CPCM Dielectric	-0.03725568Eh
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	-2950.72182562	Eh
Nuclear Repulsion	3282.96629563	Eh
Electronic Energy	-6233.68812125	Eh
One Electron Energy	-10598.00362591	Eh
Two Electron Energy	4364.31550466	Eh
Potential Energy	-5893.28019503	Eh
Kinetic Energy	2942.55836941	Eh
Virial Ratio	2.00277427
Dispersion correction	-0.023451328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.81499	2.47836	-0.33663
y	1.32532	-2.02178	-0.69646
z	-4.45995	2.99241	-1.46754
μ [Debye]			4.21667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72182562	Eh
Final Single Point Energy	-2950.74527695
CPCM Dielectric	-0.03725568	Eh
Nuclear Repulsion	3282.96629563	Eh
Dispersion correction	-0.023451328	Eh

Report data

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