Temephos_CONF462_octanol

Title:	Temephos_CONF462_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392447
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_CONF462_octanol
S	0.007247	-2.725354	-0.094638
S	-5.396595	0.750505	3.009588
S	5.412368	0.937201	-2.940504
P	-5.926447	0.656262	1.169319
P	5.943039	0.724248	-1.110798
O	-4.746295	0.788797	0.071890
O	4.764219	0.789682	-0.005543
O	-6.933714	1.766667	0.638083
O	-6.626106	-0.687727	0.688539
O	6.635565	-0.651016	-0.713195
O	6.952434	1.798098	-0.514450
C	-1.379704	-1.626902	-0.030414
C	1.396386	-1.628127	-0.081122
C	-3.640234	-0.034757	0.078070
C	3.657838	-0.031808	-0.070839
C	-1.419358	-0.526538	0.822021
C	2.500008	-1.982779	0.687659
C	-2.485888	-1.927806	-0.817977
C	1.439842	-0.472291	-0.856606
C	-2.543534	0.280765	0.866481
C	3.640816	-1.194274	0.680537
C	-3.626330	-1.141810	-0.752417
C	2.564325	0.335897	-0.841304
C	-6.748456	3.154779	0.930035
C	-7.682805	-1.292941	1.439805
C	7.606260	-1.282090	-1.553265
C	6.793519	3.201527	-0.739374
H	-0.572086	-0.286780	1.451290
H	2.475624	-2.874184	1.301521
H	-2.463771	-2.774021	-1.492836
H	0.594971	-0.190385	-1.471564
H	-2.566427	1.147208	1.513819
H	4.496509	-1.469617	1.283320
H	-4.484075	-1.373889	-1.370341
H	2.589324	1.244260	-1.428257
H	-5.956896	3.575318	0.309426
H	-6.507388	3.313300	1.981980
H	-7.686769	3.654041	0.701295
H	-7.845229	-2.279733	1.013773
H	-7.413955	-1.396894	2.491632
H	-8.600169	-0.709869	1.355573
H	7.731803	-2.295481	-1.180493
H	7.270274	-1.321016	-2.589907
H	8.560794	-0.758018	-1.500884
H	6.017886	3.608133	-0.089976
H	7.744803	3.669820	-0.498943
H	6.543943	3.414392	-1.779566

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	1.770253
S1	C12	1.770411
S2	P4	1.917346
S3	P5	1.916973
P4	O6	1.616996
P4	O8	1.590534
P4	O9	1.589647
P5	O7	1.617247
P5	O11	1.589863
P5	O10	1.590293
O6	C14	1.379003
O7	C15	1.379561
O8	C24	1.430528
O9	C25	1.430838
O10	C26	1.430462
O11	C27	1.430195
C12	C18	1.390842
C12	C16	1.392487
C13	C17	1.390965
C13	C19	1.392559
C14	C20	1.387046
C14	C22	1.384004
C15	C23	1.387297
C15	C21	1.384263
C16	H28	1.082281
C16	C20	1.384733
C17	C21	1.386807
C17	H29	1.082601
C18	H30	1.082591
C18	C22	1.386613
C19	H31	1.082336
C19	C23	1.384870
C20	H32	1.081801
C21	H33	1.082299
C22	H34	1.082320
C23	H35	1.081787
C24	H37	1.090794
C24	H36	1.090218
C24	H38	1.087206
C25	H40	1.090608
C25	H41	1.090241
C25	H39	1.087034
C26	H44	1.090197
C26	H42	1.087052
C26	H43	1.090426
C27	H45	1.090254
C27	H46	1.087220
C27	H47	1.090687

Solvation input


CPCM Dielectric	-0.02910328Eh
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	-2950.73554253	Eh
Nuclear Repulsion	3238.12960635	Eh
Electronic Energy	-6188.86514888	Eh
One Electron Energy	-10508.06698939	Eh
Two Electron Energy	4319.20184051	Eh
Potential Energy	-5893.29503307	Eh
Kinetic Energy	2942.55949054	Eh
Virial Ratio	2.00277855
Dispersion correction	-0.022672903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18286	0.15215	-0.03071
y	4.30453	-3.61859	0.68594
z	-0.07640	0.04720	-0.02920
μ [Debye]			1.74684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73554253	Eh
Final Single Point Energy	-2950.75821544
CPCM Dielectric	-0.02910328	Eh
Nuclear Repulsion	3238.12960635	Eh
Dispersion correction	-0.022672903	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License