Temephos_CONF430_water

Title:	Temephos_CONF430_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392094
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_CONF430_water
S	-0.013178	-2.672354	-0.215212
S	-6.705249	-0.957145	0.382871
S	6.368018	-0.496944	-1.947909
P	-6.071312	0.835589	0.159289
P	6.247233	0.483853	-0.311332
O	-4.511658	1.096380	0.498196
O	4.744757	0.822301	0.204267
O	-6.754035	1.967499	1.045772
O	-6.154906	1.476370	-1.295164
O	6.976622	-0.241049	0.898562
O	6.871446	1.948185	-0.261001
C	-1.355548	-1.534772	-0.010886
C	1.392808	-1.599928	-0.092466
C	-3.495931	0.189098	0.301299
C	3.665756	-0.023957	0.081295
C	-2.239766	-1.321416	-1.060485
C	1.404327	-0.325160	-0.651500
C	-1.553852	-0.880652	1.202341
C	2.532543	-2.079301	0.544024
C	-3.317856	-0.460507	-0.908847
C	2.538281	0.464311	-0.561146
C	-2.622474	-0.016402	1.359962
C	3.675157	-1.296731	0.627512
C	-7.064849	1.728941	2.425611
C	-7.380605	1.421904	-2.038886
C	6.968939	0.284560	2.236736
C	6.546703	2.917482	-1.266265
H	-2.088232	-1.817130	-2.009992
H	0.530810	0.061876	-1.159972
H	-0.876067	-1.045760	2.029601
H	2.535031	-3.063442	0.994460
H	-3.984594	-0.287548	-1.743266
H	2.545089	1.458378	-0.989420
H	-2.780543	0.494159	2.301071
H	4.546504	-1.676836	1.145134
H	-7.809477	0.940070	2.525439
H	-7.469806	2.658169	2.816427
H	-6.173068	1.461153	2.992804
H	-7.189685	1.918040	-2.986180
H	-7.677939	0.390234	-2.224755
H	-8.181904	1.943853	-1.516079
H	7.589655	1.176540	2.305543
H	5.958246	0.512913	2.572665
H	7.385400	-0.491473	2.872616
H	6.832153	2.562031	-2.256222
H	5.482766	3.154599	-1.258110
H	7.113658	3.813446	-1.029350

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	1.772558
S1	C12	1.771383
S2	P4	1.914618
S3	P5	1.911789
P4	O6	1.617217
P4	O9	1.591547
P4	O8	1.591598
P5	O11	1.592622
P5	O7	1.624138
P5	O10	1.587871
O6	C14	1.376092
O7	C15	1.376778
O8	C24	1.434389
O9	C25	1.434722
O10	C26	1.437718
O11	C27	1.433719
C12	C18	1.392522
C12	C16	1.388892
C13	C19	1.390652
C13	C17	1.392008
C14	C22	1.387777
C14	C20	1.384973
C15	C23	1.385061
C15	C21	1.386483
C16	C20	1.387961
C16	H28	1.081785
C17	H29	1.082300
C17	C21	1.384659
C18	C22	1.383375
C18	H30	1.082133
C19	C23	1.387427
C19	H31	1.082327
C20	H32	1.081993
C21	H33	1.082421
C22	H34	1.082287
C23	H35	1.082431
C24	H38	1.090271
C24	H37	1.086366
C24	H36	1.089382
C25	H39	1.086263
C25	H41	1.089880
C25	H40	1.089632
C26	H42	1.088876
C26	H43	1.089263
C26	H44	1.086283
C27	H47	1.086424
C27	H45	1.089882
C27	H46	1.090070

Solvation input


CPCM Dielectric	-0.03971938Eh
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	-2950.72208624	Eh
Nuclear Repulsion	3233.47301375	Eh
Electronic Energy	-6184.19509998	Eh
One Electron Energy	-10498.33590770	Eh
Two Electron Energy	4314.14080771	Eh
Potential Energy	-5893.26647558	Eh
Kinetic Energy	2942.54438934	Eh
Virial Ratio	2.00277912
Dispersion correction	-0.023523505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.81415	2.77540	-1.03875
y	12.13107	-9.28361	2.84745
z	5.71274	-4.07127	1.64147
μ [Debye]			8.76144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72208624	Eh
Final Single Point Energy	-2950.74560974
CPCM Dielectric	-0.03971938	Eh
Nuclear Repulsion	3233.47301375	Eh
Dispersion correction	-0.023523505	Eh

Report data

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