Temephos_CONF236_octanol

Title:	Temephos_CONF236_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392511
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_CONF236_octanol
S	0.051414	-2.434696	0.991407
S	-6.618121	-0.850899	1.254782
S	6.696773	-1.023326	-0.370070
P	-6.110925	0.623353	0.140965
P	6.090756	0.791432	-0.447589
O	-4.819704	0.396489	-0.805002
O	4.520788	1.014449	-0.760439
O	-5.710666	1.985581	0.860786
O	-7.170986	1.125725	-0.935586
O	6.239204	1.687519	0.858893
O	6.742147	1.725586	-1.559385
C	-1.376342	-1.548077	0.434401
C	1.369956	-1.375936	0.468588
C	-3.688444	-0.254530	-0.361570
C	3.509809	0.197488	-0.319495
C	-2.412085	-2.265722	-0.153346
C	1.497622	-0.983905	-0.861615
C	-1.507730	-0.174601	0.619885
C	2.324511	-0.976899	1.394912
C	-3.577809	-1.622139	-0.541054
C	2.561301	-0.192215	-1.254762
C	-2.660814	0.476369	0.214985
C	3.402667	-0.194654	1.004868
C	-6.448045	2.460234	1.994322
C	-7.945104	0.191452	-1.696505
C	7.477552	1.738617	1.576801
C	7.057699	1.221427	-2.862079
H	-2.314895	-3.331379	-0.317198
H	0.768492	-1.295121	-1.598467
H	-0.712055	0.397497	1.079386
H	2.231441	-1.264117	2.434175
H	-4.381243	-2.182018	-1.001096
H	2.659998	0.115187	-2.288036
H	-2.755767	1.546349	0.348415
H	4.123428	0.120393	1.747772
H	-5.970249	3.384795	2.307953
H	-6.413538	1.741282	2.812657
H	-7.486635	2.664708	1.733428
H	-8.574340	-0.416712	-1.046568
H	-8.575121	0.779059	-2.359398
H	-7.307402	-0.459380	-2.295935
H	8.280419	2.134247	0.954133
H	7.319740	2.406575	2.419642
H	7.757282	0.752453	1.947974
H	7.831164	0.455703	-2.806886
H	6.176283	0.812316	-3.356721
H	7.428185	2.065813	-3.437720

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	1.769990
S1	C12	1.770547
S2	P4	1.916052
S3	P5	1.914840
P4	O6	1.616655
P4	O8	1.591859
P4	O9	1.592190
P5	O10	1.591196
P5	O11	1.591554
P5	O7	1.616296
O6	C14	1.378480
O7	C15	1.372565
O8	C24	1.433153
O9	C25	1.432174
O10	C26	1.432309
O11	C27	1.432048
C12	C18	1.392158
C12	C16	1.390404
C13	C19	1.388698
C13	C17	1.392633
C14	C20	1.383766
C14	C22	1.386597
C15	C23	1.385349
C15	C21	1.387898
C16	H28	1.082552
C16	C20	1.386877
C17	C21	1.383022
C17	H29	1.082329
C18	C22	1.384669
C18	H30	1.082375
C19	C23	1.387970
C19	H31	1.082231
C20	H32	1.081947
C21	H33	1.082540
C22	H34	1.082440
C23	H35	1.081969
C24	H37	1.089842
C24	H38	1.090204
C24	H36	1.086953
C25	H41	1.090671
C25	H39	1.090055
C25	H40	1.087028
C26	H42	1.090337
C26	H44	1.090201
C26	H43	1.086947
C27	H45	1.089783
C27	H47	1.087019
C27	H46	1.090384

Solvation input


CPCM Dielectric	-0.03129334Eh
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	-2950.73673765	Eh
Nuclear Repulsion	3231.61573918	Eh
Electronic Energy	-6182.35247683	Eh
One Electron Energy	-10494.95464344	Eh
Two Electron Energy	4312.60216661	Eh
Potential Energy	-5893.30786154	Eh
Kinetic Energy	2942.57112388	Eh
Virial Ratio	2.00277499
Dispersion correction	-0.022942725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.25662	-0.11153	0.14510
y	8.63457	-6.70587	1.92870
z	-2.60040	1.77481	-0.82559
μ [Debye]			5.34535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73673765	Eh
Final Single Point Energy	-2950.75968038
CPCM Dielectric	-0.03129334	Eh
Nuclear Repulsion	3231.61573918	Eh
Dispersion correction	-0.022942725	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License