Temephos_CONF698_octanol

Title:	Temephos_CONF698_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392321
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_CONF698_octanol
S	-0.027306	-4.053439	-0.279882
S	-2.725908	2.320018	0.066542
S	5.802324	2.361325	0.518845
P	-4.313072	1.278251	0.324373
P	4.340113	1.276579	-0.067846
O	-4.418018	-0.096087	-0.525254
O	4.348724	-0.173292	0.647313
O	-5.700918	1.950144	-0.067190
O	-4.599755	0.741050	1.793642
O	2.857281	1.756397	0.249573
O	4.243917	0.986959	-1.635171
C	-1.365476	-2.890024	-0.381773
C	1.302949	-2.916150	0.022242
C	-3.403709	-1.028766	-0.478599
C	3.336531	-1.089774	0.430878
C	-1.353976	-1.891772	-1.352237
C	1.257393	-2.052045	1.113531
C	-2.422776	-2.969922	0.514880
C	2.391871	-2.883224	-0.838134
C	-2.366333	-0.949998	-1.395768
C	2.266662	-1.128037	1.313165
C	-3.450349	-2.038057	0.467087
C	3.418773	-1.971321	-0.632252
C	-5.827208	2.751980	-1.247503
C	-4.251214	1.503512	2.955208
C	2.386402	3.043438	-0.163939
C	5.421932	0.785338	-2.421923
H	-0.542195	-1.834093	-2.066007
H	0.421975	-2.082116	1.801308
H	-2.441070	-3.743646	1.271303
H	2.437165	-3.551746	-1.687928
H	-2.353334	-0.165288	-2.140457
H	2.224861	-0.447998	2.154122
H	-4.272001	-2.096856	1.168837
H	4.266762	-1.948790	-1.304497
H	-5.637010	2.166004	-2.146848
H	-5.147408	3.602925	-1.217950
H	-6.851874	3.112544	-1.268166
H	-4.754674	2.470241	2.963394
H	-4.581891	0.923246	3.812675
H	-3.173793	1.653344	3.014799
H	1.381876	3.151254	0.237417
H	3.018272	3.838679	0.232634
H	2.346171	3.117767	-1.250648
H	5.974330	1.717694	-2.534418
H	6.077241	0.029216	-1.989094
H	5.087060	0.445355	-3.398496

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	1.776030
S1	C12	1.776124
S2	P4	1.915945
S3	P5	1.912836
P4	O9	1.590448
P4	O8	1.590873
P4	O6	1.619162
P5	O10	1.590525
P5	O11	1.596760
P5	O7	1.616679
O6	C14	1.378728
O7	C15	1.382504
O8	C24	1.432490
O9	C25	1.432503
O10	C26	1.431501
O11	C27	1.430856
C12	C18	1.388616
C12	C16	1.392279
C13	C19	1.388194
C13	C17	1.392718
C14	C22	1.383895
C14	C20	1.386922
C15	C21	1.387269
C15	C23	1.383522
C16	H28	1.082489
C16	C20	1.383365
C17	H29	1.082527
C17	C21	1.382848
C18	H30	1.082201
C18	C22	1.388007
C19	H31	1.082184
C19	C23	1.388698
C20	H32	1.081897
C21	H33	1.082317
C22	H34	1.082138
C23	H35	1.082361
C24	H38	1.086450
C24	H37	1.089545
C24	H36	1.090121
C25	H41	1.089420
C25	H39	1.090002
C25	H40	1.086879
C26	H43	1.090384
C26	H42	1.087099
C26	H44	1.089991
C27	H46	1.090179
C27	H47	1.086933
C27	H45	1.089535

Solvation input


CPCM Dielectric	-0.03167513Eh
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	-2950.73469481	Eh
Nuclear Repulsion	3418.09955517	Eh
Electronic Energy	-6368.83424999	Eh
One Electron Energy	-10867.53802839	Eh
Two Electron Energy	4498.70377841	Eh
Potential Energy	-5893.31393561	Eh
Kinetic Energy	2942.57924080	Eh
Virial Ratio	2.00277153
Dispersion correction	-0.024563757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.56086	4.74893	-1.81193
y	7.36652	-6.94205	0.42447
z	-4.15022	3.15616	-0.99406
μ [Debye]			5.36279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73469481	Eh
Final Single Point Energy	-2950.75925857
CPCM Dielectric	-0.03167513	Eh
Nuclear Repulsion	3418.09955517	Eh
Dispersion correction	-0.024563757	Eh

Report data

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