Temephos_CONF775_octanol

Title:	Temephos_CONF775_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392294
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_CONF775_octanol
S	-0.009912	-2.947392	-1.115783
S	-6.450612	-0.161184	-1.169405
S	4.372948	2.280121	0.812483
P	-5.819239	0.680535	0.425677
P	5.580619	0.919863	0.208837
O	-4.208521	0.876023	0.532023
O	5.167711	-0.610275	0.532622
O	-6.252305	-0.081292	1.750118
O	-6.278924	2.173291	0.727992
O	5.920635	0.935495	-1.349902
O	7.015770	0.827693	0.884356
C	-1.238621	-1.784453	-0.592853
C	1.501039	-2.170993	-0.614412
C	-3.266909	-0.043810	0.147879
C	3.942584	-1.106325	0.137736
C	-1.174837	-0.440888	-0.954025
C	1.660468	-1.614031	0.652221
C	-2.328897	-2.245724	0.134526
C	2.576577	-2.197093	-1.495042
C	-2.182071	0.429599	-0.578425
C	2.876063	-1.065508	1.023873
C	-3.350229	-1.380910	0.502156
C	3.805075	-1.673990	-1.117286
C	-5.886922	0.371690	3.062707
C	-6.156783	3.203743	-0.258245
C	5.117844	1.572402	-2.346559
C	7.834916	1.996720	0.990218
H	-0.339310	-0.066456	-1.531494
H	0.836922	-1.601364	1.354623
H	-2.387763	-3.285110	0.430778
H	2.463614	-2.621957	-2.484265
H	-2.131340	1.474825	-0.855795
H	3.000726	-0.632762	2.007764
H	-4.180862	-1.759438	1.083903
H	4.644181	-1.710956	-1.800171
H	-4.822226	0.594316	3.134571
H	-6.122175	-0.441100	3.744889
H	-6.464803	1.251654	3.343063
H	-6.622844	4.092357	0.159634
H	-5.110085	3.418071	-0.476677
H	-6.671329	2.928639	-1.179402
H	4.323609	0.905767	-2.681763
H	4.677503	2.498033	-1.975555
H	5.775114	1.799301	-3.182859
H	8.137350	2.357085	0.006350
H	7.318164	2.793815	1.525867
H	8.719678	1.706086	1.550812

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	1.771198
S1	C12	1.770765
S2	P4	1.910866
S3	P5	1.916549
P4	O6	1.626019
P4	O9	1.590920
P4	O8	1.588103
P5	O11	1.588861
P5	O10	1.595469
P5	O7	1.617607
O6	C14	1.371238
O7	C15	1.379470
O8	C24	1.435823
O9	C25	1.431577
O10	C26	1.429493
O11	C27	1.431374
C12	C16	1.392724
C12	C18	1.389443
C13	C19	1.390314
C13	C17	1.392833
C14	C22	1.385746
C14	C20	1.388707
C15	C21	1.387217
C15	C23	1.384280
C16	H28	1.082486
C16	C20	1.383237
C17	C21	1.384440
C17	H29	1.082477
C18	C22	1.387867
C18	H30	1.082383
C19	C23	1.387640
C19	H31	1.082512
C20	H32	1.082592
C21	H33	1.082059
C22	H34	1.082434
C23	H35	1.082496
C24	H38	1.089441
C24	H36	1.090094
C24	H37	1.086896
C25	H39	1.086955
C25	H40	1.090516
C25	H41	1.090399
C26	H44	1.087605
C26	H43	1.090109
C26	H42	1.089758
C27	H45	1.090562
C27	H46	1.090556
C27	H47	1.086986

Solvation input


CPCM Dielectric	-0.03337282Eh
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	-2950.73504702	Eh
Nuclear Repulsion	3279.04730637	Eh
Electronic Energy	-6229.78235339	Eh
One Electron Energy	-10589.10756519	Eh
Two Electron Energy	4359.32521180	Eh
Potential Energy	-5893.27506419	Eh
Kinetic Energy	2942.54001716	Eh
Virial Ratio	2.00278502
Dispersion correction	-0.023975665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.12121	-3.73599	1.38522
y	11.33159	-9.47197	1.85962
z	1.26326	-0.86112	0.40214
μ [Debye]			5.98201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73504702	Eh
Final Single Point Energy	-2950.75902269
CPCM Dielectric	-0.03337282	Eh
Nuclear Repulsion	3279.04730637	Eh
Dispersion correction	-0.023975665	Eh

Report data

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