Temephos_CONF394_water

Title:	Temephos_CONF394_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392101
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_CONF394_water
S	-0.115263	-3.311515	-0.592859
S	-3.781529	2.288711	1.167408
S	4.602834	1.587082	-2.568069
P	-5.252061	1.070740	1.007422
P	5.399135	0.931766	-0.952378
O	-4.935012	-0.481175	1.336562
O	4.387081	0.440399	0.205597
O	-5.934070	0.934646	-0.423734
O	-6.514198	1.311857	1.946551
O	6.351705	-0.337483	-1.067705
O	6.299809	1.946128	-0.119291
C	-1.525089	-2.410490	-0.015145
C	1.199568	-2.149853	-0.357760
C	-3.791979	-1.102911	0.869911
C	3.337907	-0.426713	-0.034745
C	-1.566565	-1.880542	1.272765
C	2.453477	-2.646902	-0.017041
C	-2.629681	-2.288557	-0.848435
C	1.028432	-0.781199	-0.547470
C	-2.694131	-1.208718	1.711381
C	3.530942	-1.786851	0.131907
C	-3.773652	-1.639550	-0.404915
C	2.095838	0.084084	-0.375644
C	-6.194116	2.091357	-1.231120
C	-6.348114	1.630027	3.335217
C	7.317065	-0.442468	-2.123071
C	5.894115	3.308022	0.072556
H	-0.716288	-1.980634	1.934697
H	2.597664	-3.707149	0.146645
H	-2.603788	-2.693145	-1.851465
H	0.063069	-0.378012	-0.823510
H	-2.728394	-0.789511	2.708241
H	4.501676	-2.175381	0.410278
H	-4.636541	-1.556666	-1.051982
H	1.958861	1.149629	-0.503011
H	-6.601658	1.727013	-2.169586
H	-5.276469	2.644948	-1.426601
H	-6.921266	2.746620	-0.752967
H	-5.886834	0.802704	3.874074
H	-5.744527	2.528246	3.461273
H	-7.342895	1.806375	3.734203
H	6.840087	-0.361619	-3.099292
H	8.084269	0.325291	-2.027609
H	7.775854	-1.422326	-2.026898
H	5.721889	3.804456	-0.881951
H	4.991295	3.365641	0.680189
H	6.708127	3.804452	0.593032

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	1.770173
S1	C12	1.770087
S2	P4	1.916119
S3	P5	1.916766
P4	O9	1.591569
P4	O8	1.591184
P4	O6	1.617805
P5	O10	1.591126
P5	O7	1.614497
P5	O11	1.591910
O6	C14	1.382333
O7	C15	1.382177
O8	C24	1.434391
O9	C25	1.434297
O10	C26	1.434134
O11	C27	1.433928
C12	C18	1.389015
C12	C16	1.393297
C13	C17	1.391199
C13	C19	1.392297
C14	C20	1.387277
C14	C22	1.383293
C15	C21	1.383839
C15	C23	1.385591
C16	C20	1.383885
C16	H28	1.082194
C17	H29	1.082454
C17	C21	1.386652
C18	H30	1.081865
C18	C22	1.388016
C19	H31	1.081981
C19	C23	1.384772
C20	H32	1.081960
C21	H33	1.082021
C22	H34	1.081731
C23	H35	1.081837
C24	H37	1.089381
C24	H38	1.089379
C24	H36	1.086073
C25	H39	1.089775
C25	H40	1.089497
C25	H41	1.086222
C26	H42	1.089519
C26	H44	1.086213
C26	H43	1.089573
C27	H47	1.086257
C27	H46	1.089781
C27	H45	1.089583

Solvation input


CPCM Dielectric	-0.03438980Eh
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	-2950.72197270	Eh
Nuclear Repulsion	3288.59922974	Eh
Electronic Energy	-6239.32120244	Eh
One Electron Energy	-10609.36034748	Eh
Two Electron Energy	4370.03914504	Eh
Potential Energy	-5893.29178039	Eh
Kinetic Energy	2942.56980769	Eh
Virial Ratio	2.00277042
Dispersion correction	-0.023140166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.48928	-0.76524	-0.27596
y	6.89837	-6.35924	0.53913
z	1.41446	-0.67965	0.73481
μ [Debye]			2.42040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7219727	Eh
Final Single Point Energy	-2950.74511287
CPCM Dielectric	-0.0343898	Eh
Nuclear Repulsion	3288.59922974	Eh
Dispersion correction	-0.023140166	Eh

Report data

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