Temephos_CONF83_octanol

Title:	Temephos_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392276
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_CONF83_octanol
S	0.126803	-2.576703	0.846440
S	-6.660682	-1.246620	0.092126
S	6.447961	-0.089299	1.161495
P	-6.082012	0.578926	0.102775
P	6.076105	0.792047	-0.498003
O	-4.543012	0.849720	-0.310120
O	4.512550	1.014832	-0.848677
O	-6.145892	1.369474	1.483120
O	-6.816295	1.586610	-0.886141
O	6.637788	2.269811	-0.683428
O	6.567420	0.094949	-1.841830
C	-1.290850	-1.571241	0.505499
C	1.426302	-1.486561	0.330579
C	-3.497321	0.014344	-0.006973
C	3.517988	0.152217	-0.450014
C	-2.140519	-1.203598	1.539804
C	2.488465	-2.007097	-0.398426
C	-1.561574	-1.150539	-0.793814
C	1.421717	-0.136248	0.669115
C	-3.252060	-0.412157	1.287856
C	3.541315	-1.191248	-0.786172
C	-2.661702	-0.354097	-1.051455
C	2.463395	0.684520	0.275187
C	-7.308651	1.290042	2.315023
C	-7.217635	1.171527	-2.196695
C	6.570432	3.217068	0.387741
C	7.877299	-0.475256	-1.938404
H	-1.931978	-1.515589	2.554800
H	2.497922	-3.051638	-0.682221
H	-0.911257	-1.440308	-1.609037
H	0.606490	0.284461	1.243376
H	-3.890803	-0.112628	2.108191
H	4.352556	-1.607808	-1.369042
H	-2.872617	-0.019466	-2.059137
H	2.459836	1.734857	0.537441
H	-7.467608	0.270982	2.667215
H	-8.198524	1.636867	1.789518
H	-7.124066	1.939071	3.166785
H	-6.375964	0.782677	-2.770352
H	-7.999475	0.414704	-2.142794
H	-7.607128	2.055624	-2.694279
H	5.544683	3.364888	0.726987
H	7.187652	2.899653	1.227856
H	6.952779	4.155544	-0.004889
H	8.014161	-1.269286	-1.204391
H	7.958901	-0.894447	-2.937845
H	8.650337	0.281407	-1.804290

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	1.772913
S1	C12	1.771139
S2	P4	1.915095
S3	P5	1.915459
P4	O6	1.616271
P4	O8	1.591980
P4	O9	1.591400
P5	O10	1.591746
P5	O7	1.617810
P5	O11	1.591605
O6	C14	1.372305
O7	C15	1.375569
O8	C24	1.431915
O9	C25	1.432103
O10	C26	1.431515
O11	C27	1.431867
C12	C16	1.388123
C12	C18	1.392299
C13	C17	1.389459
C13	C19	1.392111
C14	C22	1.387426
C14	C20	1.385149
C15	C23	1.386156
C15	C21	1.385079
C16	H28	1.082148
C16	C20	1.387581
C17	C21	1.387245
C17	H29	1.082449
C18	C22	1.382382
C18	H30	1.082343
C19	C23	1.383449
C19	H31	1.082297
C20	H32	1.081970
C21	H33	1.082299
C22	H34	1.082537
C23	H35	1.082588
C24	H36	1.089858
C24	H38	1.086650
C24	H37	1.090100
C25	H39	1.090274
C25	H41	1.086702
C25	H40	1.089477
C26	H42	1.090458
C26	H43	1.089727
C26	H44	1.086777
C27	H46	1.086859
C27	H45	1.089950
C27	H47	1.090006

Solvation input


CPCM Dielectric	-0.03211211Eh
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	-2950.73619021	Eh
Nuclear Repulsion	3238.06021598	Eh
Electronic Energy	-6188.79640619	Eh
One Electron Energy	-10507.79970167	Eh
Two Electron Energy	4319.00329549	Eh
Potential Energy	-5893.33075941	Eh
Kinetic Energy	2942.59456921	Eh
Virial Ratio	2.00276682
Dispersion correction	-0.023179247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.30952	0.12153	-0.18799
y	8.27563	-6.39039	1.88524
z	-2.75995	1.95173	-0.80823
μ [Debye]			5.23555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73619021	Eh
Final Single Point Energy	-2950.75936945
CPCM Dielectric	-0.03211211	Eh
Nuclear Repulsion	3238.06021598	Eh
Dispersion correction	-0.023179247	Eh

Report data

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