Temephos_CONF226_octanol

Title:	Temephos_CONF226_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392518
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_CONF226_octanol
S	0.059329	-2.929601	0.572618
S	-6.585153	-1.240300	-0.229990
S	5.942693	0.681053	1.820533
P	-5.847174	0.521803	-0.368849
P	5.726526	1.194684	-0.010636
O	-4.514838	0.819117	0.501374
O	4.821444	0.227747	-0.937284
O	-6.763046	1.736609	0.093035
O	-5.372964	1.002549	-1.809387
O	5.027936	2.590433	-0.316367
O	7.043992	1.285973	-0.897582
C	-1.277955	-1.771093	0.532303
C	1.449696	-1.928117	0.131899
C	-3.452647	-0.060658	0.491953
C	3.706422	-0.460463	-0.531298
C	-2.238288	-1.837138	1.535687
C	2.390176	-2.450289	-0.748262
C	-1.419748	-0.844769	-0.497282
C	1.652560	-0.666208	0.681387
C	-3.337841	-0.992223	1.508472
C	3.529157	-1.726271	-1.064161
C	-2.498729	0.021621	-0.511909
C	2.766150	0.079809	0.336501
C	-7.536501	1.667349	1.295657
C	-6.058736	0.593318	-2.998044
C	5.375220	3.765253	0.423367
C	8.122633	0.361160	-0.721937
H	-2.133684	-2.545060	2.348012
H	2.241416	-3.424883	-1.195173
H	-0.686580	-0.787540	-1.291353
H	0.935792	-0.245976	1.374768
H	-4.084592	-1.044847	2.289842
H	4.265265	-2.137446	-1.742890
H	-2.592484	0.754471	-1.302485
H	2.882942	1.072251	0.750541
H	-6.902392	1.511586	2.168767
H	-8.277949	0.870913	1.238440
H	-8.044093	2.623781	1.391933
H	-5.531273	1.051967	-3.830369
H	-6.034806	-0.490288	-3.109736
H	-7.093452	0.936256	-2.998581
H	4.762323	4.571077	0.029114
H	5.161058	3.637645	1.484432
H	6.426563	4.020878	0.291702
H	8.875410	0.622439	-1.461197
H	8.552681	0.447075	0.275670
H	7.798962	-0.666422	-0.889877

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	1.769272
S1	C12	1.769772
S2	P4	1.915438
S3	P5	1.914086
P4	O8	1.589941
P4	O9	1.590956
P4	O6	1.618889
P5	O11	1.590825
P5	O10	1.590476
P5	O7	1.616421
O6	C14	1.379254
O7	C15	1.371762
O8	C24	1.431548
O9	C25	1.432012
O10	C26	1.431089
O11	C27	1.431641
C12	C16	1.390461
C12	C18	1.392202
C13	C17	1.389910
C13	C19	1.391224
C14	C20	1.383584
C14	C22	1.387252
C15	C23	1.388913
C15	C21	1.384787
C16	H28	1.082574
C16	C20	1.386953
C17	C21	1.386100
C17	H29	1.082447
C18	C22	1.383852
C18	H30	1.082294
C19	C23	1.384041
C19	H31	1.082187
C20	H32	1.082102
C21	H33	1.082401
C22	H34	1.082067
C23	H35	1.081670
C24	H36	1.090265
C24	H38	1.087051
C24	H37	1.089646
C25	H39	1.086895
C25	H41	1.090066
C25	H40	1.089610
C26	H44	1.089955
C26	H43	1.089958
C26	H42	1.086476
C27	H46	1.089744
C27	H45	1.086943
C27	H47	1.090363

Solvation input


CPCM Dielectric	-0.03084757Eh
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	-2950.73607398	Eh
Nuclear Repulsion	3254.99271566	Eh
Electronic Energy	-6205.72878965	Eh
One Electron Energy	-10541.62483553	Eh
Two Electron Energy	4335.89604588	Eh
Potential Energy	-5893.32912305	Eh
Kinetic Energy	2942.59304907	Eh
Virial Ratio	2.00276730
Dispersion correction	-0.022956897	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.76111	-0.37542	0.38569
y	8.80254	-7.08586	1.71668
z	-3.61700	2.73823	-0.87877
μ [Debye]			4.99900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73607398	Eh
Final Single Point Energy	-2950.75903088
CPCM Dielectric	-0.03084757	Eh
Nuclear Repulsion	3254.99271566	Eh
Dispersion correction	-0.022956897	Eh

Report data

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