Temephos_CONF519_water

Title:	Temephos_CONF519_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392049
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_CONF519_water
S	-0.018239	-3.488897	-0.920611
S	-5.218978	1.078697	-1.421517
S	3.356298	2.191986	0.246238
P	-5.029683	1.212339	0.479386
P	4.962996	1.220720	-0.113567
O	-4.323851	-0.039954	1.223077
O	4.883895	-0.376604	0.189103
O	-6.365119	1.342828	1.335712
O	-4.154859	2.410566	1.058276
O	5.435101	1.360914	-1.621741
O	6.283149	1.584919	0.696192
C	-1.273476	-2.411295	-0.286846
C	1.445666	-2.551454	-0.583406
C	-3.309599	-0.797028	0.675594
C	3.739417	-1.096197	-0.084100
C	-1.190222	-1.027819	-0.411976
C	1.749206	-2.151711	0.716330
C	-2.390598	-2.978840	0.316138
C	2.309549	-2.236259	-1.624488
C	-2.196917	-0.217101	0.082808
C	2.887602	-1.407405	0.965623
C	-3.418365	-2.172996	0.781810
C	3.467595	-1.511197	-1.376462
C	-7.533486	0.589055	0.984365
C	-4.282858	3.741862	0.539477
C	6.631869	0.744070	-2.124931
C	6.279721	1.651940	2.127674
H	-0.333870	-0.566772	-0.886040
H	1.087125	-2.403896	1.534415
H	-2.467189	-4.052499	0.430304
H	2.077086	-2.538090	-2.637511
H	-2.095867	0.857467	0.006876
H	3.119594	-1.079166	1.970448
H	-4.288807	-2.615200	1.248807
H	4.141020	-1.268272	-2.188717
H	-7.329996	-0.482257	0.982455
H	-7.909683	0.890855	0.006829
H	-8.282662	0.807891	1.741689
H	-3.553014	4.349408	1.068424
H	-4.067353	3.766971	-0.528110
H	-5.280782	4.141124	0.721311
H	6.526598	0.702126	-3.205497
H	7.503017	1.345884	-1.871110
H	6.763377	-0.268189	-1.744413
H	6.157773	0.661148	2.564347
H	7.242583	2.059050	2.423583
H	5.486871	2.308267	2.486947

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	1.770741
S1	C12	1.771582
S2	P4	1.914974
S3	P5	1.911621
P4	O9	1.592538
P4	O8	1.591763
P4	O6	1.618491
P5	O10	1.586545
P5	O11	1.590960
P5	O7	1.627670
O6	C14	1.378987
O7	C15	1.379233
O8	C24	1.434120
O9	C25	1.434533
O10	C26	1.437341
O11	C27	1.433054
C12	C16	1.391616
C12	C18	1.390561
C13	C19	1.389062
C13	C17	1.393286
C14	C22	1.384341
C14	C20	1.387722
C15	C21	1.387212
C15	C23	1.384309
C16	H28	1.081961
C16	C20	1.384019
C17	C21	1.382781
C17	H29	1.082225
C18	H30	1.082425
C18	C22	1.386557
C19	C23	1.388633
C19	H31	1.082292
C20	H32	1.081977
C21	H33	1.082236
C22	H34	1.082266
C23	H35	1.082715
C24	H38	1.087517
C24	H37	1.090039
C24	H36	1.090468
C25	H41	1.090104
C25	H39	1.087000
C25	H40	1.089410
C26	H44	1.089384
C26	H42	1.086492
C26	H43	1.088809
C27	H46	1.086464
C27	H47	1.090162
C27	H45	1.089598

Solvation input


CPCM Dielectric	-0.03919188Eh
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	-2950.72167442	Eh
Nuclear Repulsion	3325.62321014	Eh
Electronic Energy	-6276.34488456	Eh
One Electron Energy	-10683.36979910	Eh
Two Electron Energy	4407.02491454	Eh
Potential Energy	-5893.27182239	Eh
Kinetic Energy	2942.55014797	Eh
Virial Ratio	2.00277702
Dispersion correction	-0.024056894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.16469	-2.73536	1.42933
y	3.78963	-4.02672	-0.23709
z	3.54595	-2.52584	1.02011
μ [Debye]			4.50394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72167442	Eh
Final Single Point Energy	-2950.74573131
CPCM Dielectric	-0.03919188	Eh
Nuclear Repulsion	3325.62321014	Eh
Dispersion correction	-0.024056894	Eh

Report data

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