Temephos_CONF565_octanol

Title:	Temephos_CONF565_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392385
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_CONF565_octanol
S	-0.088533	-3.415781	-0.116779
S	-5.067830	1.549899	-1.518269
S	3.828660	2.082804	-0.978463
P	-5.322020	1.117833	0.327064
P	5.292702	1.009531	-0.367913
O	-4.007893	0.811879	1.218369
O	5.089623	-0.592488	-0.457860
O	-6.177821	-0.194929	0.642848
O	-5.967841	2.313368	1.149519
O	6.684849	1.170692	-1.122009
O	5.737891	1.149671	1.153769
C	-1.228150	-2.116203	0.272718
C	1.445376	-2.535536	-0.207335
C	-3.106721	-0.174293	0.873680
C	3.866801	-1.212014	-0.361538
C	-2.293440	-2.410259	1.117424
C	2.179641	-2.562247	-1.386319
C	-1.113623	-0.840274	-0.272507
C	1.940245	-1.853278	0.901142
C	-3.243636	-1.443284	1.409995
C	3.396944	-1.900867	-1.465558
C	-2.047323	0.135012	0.034661
C	3.146360	-1.180047	0.824573
C	-7.307834	-0.550556	-0.160817
C	-6.181709	2.247170	2.567998
C	6.742290	1.293052	-2.546896
C	5.965565	2.437594	1.736441
H	-2.385432	-3.393504	1.561614
H	1.798708	-3.083505	-2.254862
H	-0.294761	-0.593999	-0.936020
H	1.382249	-1.839559	1.828419
H	-4.064138	-1.673777	2.076902
H	3.969318	-1.914379	-2.384270
H	-1.946909	1.131305	-0.375605
H	3.529907	-0.654249	1.689772
H	-7.716393	-1.463138	0.266263
H	-7.009386	-0.737114	-1.192308
H	-8.072540	0.226629	-0.139676
H	-6.565125	1.276024	2.881635
H	-5.258869	2.465297	3.104320
H	-6.920798	3.008098	2.806651
H	6.275552	0.439969	-3.041093
H	6.261159	2.212670	-2.879433
H	7.796003	1.322315	-2.812674
H	6.238563	2.264131	2.774185
H	6.781284	2.959950	1.235732
H	5.064420	3.049886	1.699758

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	1.770850
S1	C12	1.771818
S2	P4	1.912210
S3	P5	1.915230
P4	O9	1.588339
P4	O6	1.617084
P4	O8	1.598580
P5	O11	1.591650
P5	O10	1.591448
P5	O7	1.617342
O6	C14	1.379658
O7	C15	1.374185
O8	C24	1.431530
O9	C25	1.436038
O10	C26	1.431284
O11	C27	1.431813
C12	C16	1.390985
C12	C18	1.392258
C13	C19	1.392513
C13	C17	1.389195
C14	C22	1.386343
C14	C20	1.384456
C15	C23	1.388134
C15	C21	1.383526
C16	C20	1.386907
C16	H28	1.082838
C17	C21	1.387634
C17	H29	1.082214
C18	H30	1.082329
C18	C22	1.384677
C19	C23	1.383407
C19	H31	1.082308
C20	H32	1.082181
C21	H33	1.082509
C22	H34	1.082128
C23	H35	1.082655
C24	H37	1.089885
C24	H36	1.087255
C24	H38	1.090522
C25	H40	1.089428
C25	H41	1.087299
C25	H39	1.090184
C26	H42	1.090791
C26	H44	1.087109
C26	H43	1.089846
C27	H46	1.090396
C27	H45	1.086982
C27	H47	1.090096

Solvation input


CPCM Dielectric	-0.03290137Eh
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	-2950.73638593	Eh
Nuclear Repulsion	3297.60247463	Eh
Electronic Energy	-6248.33886056	Eh
One Electron Energy	-10627.14478687	Eh
Two Electron Energy	4378.80592630	Eh
Potential Energy	-5893.29472970	Eh
Kinetic Energy	2942.55834376	Eh
Virial Ratio	2.00277923
Dispersion correction	-0.023642865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.09398	1.36738	0.27340
y	2.84518	-3.11862	-0.27343
z	5.60909	-3.97583	1.63327
μ [Debye]			4.26619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73638593	Eh
Final Single Point Energy	-2950.7600288
CPCM Dielectric	-0.03290137	Eh
Nuclear Repulsion	3297.60247463	Eh
Dispersion correction	-0.023642865	Eh

Report data

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