Temephos_CONF537_octanol

Title:	Temephos_CONF537_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392398
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_CONF537_octanol
S	-0.023578	-3.781743	0.204986
S	-3.293416	2.135449	-0.620984
S	4.979658	0.735640	1.971913
P	-4.771288	1.179758	0.134689
P	4.914584	1.211574	0.122363
O	-4.853613	-0.403340	-0.198468
O	4.340069	0.067094	-0.878083
O	-6.230959	1.636437	-0.298932
O	-4.889105	1.147295	1.720762
O	4.047444	2.511183	-0.162865
O	6.279666	1.547282	-0.624321
C	-1.485773	-2.793709	0.068166
C	1.242634	-2.578443	-0.096648
C	-3.735047	-1.202995	-0.106617
C	3.309638	-0.787275	-0.570093
C	-1.825246	-2.197643	-1.143921
C	1.075292	-1.224382	0.175515
C	-2.300653	-2.618004	1.178664
C	2.461459	-3.027711	-0.596778
C	-2.942987	-1.387410	-1.230586
C	2.099664	-0.326279	-0.074388
C	-3.435853	-1.824118	1.093292
C	3.499643	-2.136777	-0.818412
C	-6.522677	2.005564	-1.650657
C	-4.606993	2.307747	2.511541
C	3.816937	3.015171	-1.487077
C	7.416454	0.685758	-0.500517
H	-1.204043	-2.345709	-2.017797
H	0.142675	-0.848672	0.574572
H	-2.044982	-3.082996	2.121730
H	2.610054	-4.076226	-0.823650
H	-3.201762	-0.908565	-2.165676
H	1.935802	0.726728	0.115975
H	-4.070759	-1.685673	1.958537
H	4.446397	-2.490958	-1.206111
H	-7.586157	2.227620	-1.687211
H	-6.304980	1.191758	-2.342996
H	-5.959743	2.891545	-1.943868
H	-4.729936	2.010225	3.549793
H	-3.584395	2.650227	2.354369
H	-5.301306	3.117669	2.286934
H	4.724855	3.453440	-1.900209
H	3.447270	2.238927	-2.156976
H	3.059129	3.788838	-1.394041
H	7.199066	-0.317080	-0.870096
H	8.206218	1.123212	-1.105820
H	7.748841	0.626358	0.536098

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	1.772627
S1	C12	1.770013
S2	P4	1.915331
S3	P5	1.910912
P4	O9	1.590774
P4	O8	1.589724
P4	O6	1.619867
P5	O11	1.591756
P5	O10	1.588166
P5	O7	1.625052
O6	C14	1.378069
O7	C15	1.373533
O8	C24	1.431263
O9	C25	1.432329
O10	C26	1.435505
O11	C27	1.431726
C12	C18	1.388563
C12	C16	1.392728
C13	C19	1.391943
C13	C17	1.391243
C14	C22	1.383869
C14	C20	1.387326
C15	C21	1.386462
C15	C23	1.385251
C16	C20	1.383233
C16	H28	1.082347
C17	H29	1.081748
C17	C21	1.385055
C18	H30	1.082108
C18	C22	1.387884
C19	C23	1.385897
C19	H31	1.083021
C20	H32	1.081966
C21	H33	1.082549
C22	H34	1.082091
C23	H35	1.082635
C24	H37	1.090415
C24	H36	1.087030
C24	H38	1.089876
C25	H39	1.087015
C25	H40	1.089818
C25	H41	1.090180
C26	H42	1.089529
C26	H44	1.086963
C26	H43	1.089942
C27	H47	1.090220
C27	H46	1.086961
C27	H45	1.090656

Solvation input


CPCM Dielectric	-0.03242646Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.73619233	Eh
Nuclear Repulsion	3348.18115967	Eh
Electronic Energy	-6298.91735200	Eh
One Electron Energy	-10727.97760943	Eh
Two Electron Energy	4429.06025743	Eh
Potential Energy	-5893.30307002	Eh
Kinetic Energy	2942.56687769	Eh
Virial Ratio	2.00277625
Dispersion correction	-0.024052894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.11282	0.32197	-0.79085
y	8.00096	-7.23520	0.76576
z	-6.22307	4.48547	-1.73759
μ [Debye]			5.22837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73619233	Eh
Final Single Point Energy	-2950.76024523
CPCM Dielectric	-0.03242646	Eh
Nuclear Repulsion	3348.18115967	Eh
Dispersion correction	-0.024052894	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License