Temephos_CONF705_water

Title:	Temephos_CONF705_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391956
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_CONF705_water
S	-0.029585	-3.333984	0.419842
S	-6.645364	2.305837	-0.371122
S	3.813334	2.148013	-0.306835
P	-5.436984	1.014593	0.358964
P	5.318904	0.965319	-0.388665
O	-4.341594	0.555273	-0.733643
O	5.012778	-0.540719	-0.896852
O	-6.022088	-0.394201	0.814265
O	-4.615027	1.444014	1.659913
O	6.516512	1.367732	-1.354760
O	6.090836	0.655957	0.968734
C	-1.279995	-2.131812	0.066477
C	1.457664	-2.461570	0.020897
C	-3.331897	-0.346320	-0.429311
C	3.826957	-1.174095	-0.573325
C	-1.112492	-0.779307	0.351014
C	2.484348	-2.425548	0.956119
C	-2.482670	-2.579593	-0.470191
C	1.630646	-1.859027	-1.223184
C	-2.134728	0.117971	0.091841
C	3.680250	-1.786760	0.658120
C	-3.518334	-1.688639	-0.707569
C	2.809563	-1.197148	-1.515242
C	-7.126658	-0.462072	1.726170
C	-4.118260	2.780121	1.811283
C	6.271243	1.936410	-2.646876
C	6.425171	1.713888	1.878134
H	-0.184763	-0.413538	0.770898
H	2.354236	-2.883677	1.927822
H	-2.618483	-3.625279	-0.714285
H	0.841226	-1.890395	-1.962750
H	-1.993759	1.172257	0.292560
H	4.480580	-1.764199	1.386036
H	-4.449545	-2.038043	-1.133663
H	2.945065	-0.715363	-2.474683
H	-6.831695	-0.130474	2.720894
H	-7.432081	-1.503371	1.768977
H	-7.962400	0.142659	1.373585
H	-3.424968	3.043363	1.011873
H	-4.937927	3.497660	1.828838
H	-3.593056	2.810612	2.762163
H	7.245071	2.145721	-3.082257
H	5.734030	1.238279	-3.289902
H	5.705694	2.864514	-2.562970
H	7.125927	2.415309	1.424879
H	5.531589	2.248557	2.200667
H	6.894109	1.245398	2.739409

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	1.769795
S1	C12	1.770200
S2	P4	1.913248
S3	P5	1.916299
P4	O6	1.613891
P4	O9	1.597650
P4	O8	1.591963
P5	O11	1.591891
P5	O10	1.590453
P5	O7	1.618678
O6	C14	1.387435
O7	C15	1.382753
O8	C24	1.433964
O9	C25	1.433483
O10	C26	1.432870
O11	C27	1.434575
C12	C16	1.392224
C12	C18	1.391024
C13	C17	1.389251
C13	C19	1.393097
C14	C22	1.383476
C14	C20	1.385777
C15	C21	1.383235
C15	C23	1.386661
C16	H28	1.082022
C16	C20	1.384646
C17	C21	1.388177
C17	H29	1.082136
C18	H30	1.082352
C18	C22	1.386632
C19	C23	1.383194
C19	H31	1.082186
C20	H32	1.082441
C21	H33	1.082081
C22	H34	1.082032
C23	H35	1.082130
C24	H36	1.089237
C24	H37	1.086011
C24	H38	1.090175
C25	H39	1.090416
C25	H41	1.086711
C25	H40	1.089506
C26	H42	1.087064
C26	H44	1.090075
C26	H43	1.090627
C27	H45	1.090179
C27	H47	1.086821
C27	H46	1.090132

Solvation input


CPCM Dielectric	-0.03750046Eh
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	-2950.72188120	Eh
Nuclear Repulsion	3302.14174534	Eh
Electronic Energy	-6252.86362653	Eh
One Electron Energy	-10635.73399839	Eh
Two Electron Energy	4382.87037185	Eh
Potential Energy	-5893.28091465	Eh
Kinetic Energy	2942.55903345	Eh
Virial Ratio	2.00277406
Dispersion correction	-0.023739546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.53394	-3.70537	1.82857
y	5.38897	-5.25167	0.13730
z	6.41109	-5.20626	1.20483
μ [Debye]			5.57699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7218812	Eh
Final Single Point Energy	-2950.74562074
CPCM Dielectric	-0.03750046	Eh
Nuclear Repulsion	3302.14174534	Eh
Dispersion correction	-0.023739546	Eh

Report data

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