Temephos_CONF131_water

Title:	Temephos_CONF131_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392218
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_CONF131_water
S	0.182205	-3.147087	0.327812
S	-6.057312	-0.612161	1.842840
S	4.118448	2.377917	-0.014268
P	-5.721480	0.588837	0.389035
P	5.528408	1.169730	-0.486825
O	-4.168631	0.846572	0.017902
O	5.081595	-0.210058	-1.203549
O	-6.236376	2.087000	0.537671
O	-6.292574	0.192686	-1.043722
O	6.630188	1.690611	-1.510667
O	6.423005	0.592799	0.696776
C	-1.100755	-1.932510	0.222936
C	1.617490	-2.215967	-0.124847
C	-3.184607	-0.115171	0.094835
C	3.926834	-0.872466	-0.827911
C	-2.265636	-2.250720	-0.463700
C	1.601832	-1.306539	-1.179582
C	-0.989841	-0.696586	0.855601
C	2.801488	-2.456804	0.562553
C	-3.316993	-1.347211	-0.523299
C	2.753425	-0.619749	-1.521068
C	-2.027271	0.216054	0.784641
C	3.965275	-1.789853	0.206512
C	-6.128272	2.792743	1.780473
C	-7.640731	-0.272797	-1.192775
C	6.271111	2.489851	-2.644671
C	6.959633	1.463260	1.701894
H	-2.360934	-3.203960	-0.966758
H	0.690344	-1.119682	-1.731927
H	-0.092239	-0.436722	1.401484
H	2.823196	-3.157136	1.387436
H	-4.208662	-1.606636	-1.078113
H	2.742919	0.095242	-2.333077
H	-1.941370	1.180380	1.268443
H	4.887180	-1.980837	0.739959
H	-5.085919	2.915926	2.073871
H	-6.671245	2.276115	2.571028
H	-6.572409	3.771057	1.618996
H	-7.753839	-0.567310	-2.232232
H	-7.831258	-1.133397	-0.552130
H	-8.353839	0.518301	-0.962593
H	7.196004	2.713711	-3.169016
H	5.602295	1.947929	-3.313114
H	5.799228	3.420420	-2.331562
H	7.468282	0.828493	2.422145
H	7.675265	2.163425	1.271773
H	6.166082	2.015263	2.205009

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	1.769725
S1	C12	1.769797
S2	P4	1.915392
S3	P5	1.915989
P4	O8	1.591133
P4	O6	1.617253
P4	O9	1.592444
P5	O11	1.591875
P5	O10	1.591694
P5	O7	1.617761
O6	C14	1.378104
O7	C15	1.383243
O8	C24	1.433289
O9	C25	1.434022
O10	C26	1.433069
O11	C27	1.433853
C12	C18	1.392866
C12	C16	1.389127
C13	C19	1.390098
C13	C17	1.392756
C14	C22	1.387432
C14	C20	1.384752
C15	C23	1.383151
C15	C21	1.386081
C16	C20	1.387527
C16	H28	1.082042
C17	H29	1.082040
C17	C21	1.383640
C18	H30	1.082223
C18	C22	1.383549
C19	H31	1.082298
C19	C23	1.387800
C20	H32	1.081755
C21	H33	1.081980
C22	H34	1.082298
C23	H35	1.082104
C24	H36	1.089842
C24	H38	1.086476
C24	H37	1.089358
C25	H39	1.086279
C25	H40	1.089660
C25	H41	1.089653
C26	H42	1.086498
C26	H44	1.089344
C26	H43	1.089867
C27	H46	1.089662
C27	H45	1.086469
C27	H47	1.089750

Solvation input


CPCM Dielectric	-0.03573604Eh
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	-2950.72181683	Eh
Nuclear Repulsion	3272.05296292	Eh
Electronic Energy	-6222.77477975	Eh
One Electron Energy	-10576.17435879	Eh
Two Electron Energy	4353.39957904	Eh
Potential Energy	-5893.29065529	Eh
Kinetic Energy	2942.56883846	Eh
Virial Ratio	2.00277070
Dispersion correction	-0.023179076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.41892	-0.04296	0.37596
y	8.63658	-7.28646	1.35012
z	-1.50929	0.79484	-0.71445
μ [Debye]			3.99847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72181683	Eh
Final Single Point Energy	-2950.74499591
CPCM Dielectric	-0.03573604	Eh
Nuclear Repulsion	3272.05296292	Eh
Dispersion correction	-0.023179076	Eh

Report data

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