Phenothrin_RR_CONF290_octanol

Title:	Phenothrin_RR_CONF290_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461772
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF290_octanol
O	0.153241	-2.880660	-0.624647
O	-0.420747	-1.773969	1.228932
O	3.542641	1.831185	0.544075
C	-3.107958	-3.377449	0.950273
C	-3.277817	-2.033100	0.334594
C	-2.091302	-2.895400	-0.073024
C	-3.983725	-4.515979	0.483943
C	-2.744284	-3.474803	2.411647
C	-4.340668	-1.727049	-0.656843
C	-0.733447	-2.452528	0.278979
C	-4.237205	-0.810079	-1.623088
C	-5.364474	-0.545104	-2.573603
C	-3.007734	0.015739	-1.846311
C	1.499854	-2.430798	-0.487298
C	1.645676	-0.961867	-0.773302
C	2.476221	-0.190434	0.027376
C	0.978114	-0.367741	-1.840897
C	2.655672	1.158201	-0.246837
C	1.152347	0.984360	-2.095177
C	1.993177	1.759249	-1.308895
C	3.298422	3.124505	0.916503
C	4.378735	3.995732	0.923390
C	2.043241	3.548260	1.336644
C	4.200046	5.302682	1.354020
C	1.877553	4.860873	1.754710
C	2.949798	5.743330	1.764893
H	-2.999677	-1.206569	0.984443
H	-2.166733	-3.369358	-1.045018
H	-3.502300	-5.474652	0.687133
H	-4.195080	-4.476465	-0.584760
H	-4.939065	-4.510590	1.013115
H	-3.654531	-3.575458	3.006675
H	-2.211053	-2.602010	2.781083
H	-2.127844	-4.354797	2.606962
H	-5.270963	-2.281280	-0.567064
H	-5.047929	-0.699101	-3.608789
H	-5.701102	0.492813	-2.506549
H	-6.223183	-1.189723	-2.385439
H	-3.248917	1.081749	-1.819681
H	-2.588489	-0.177149	-2.837752
H	-2.225283	-0.164067	-1.110974
H	2.058917	-3.017154	-1.217424
H	1.893372	-2.676734	0.501270
H	2.990016	-0.635238	0.871810
H	0.325274	-0.951815	-2.477391
H	0.633242	1.444976	-2.925819
H	2.129123	2.810330	-1.530083
H	5.352066	3.649827	0.598087
H	1.201635	2.866656	1.343782
H	5.044926	5.979379	1.360808
H	0.899615	5.192020	2.079711
H	2.812590	6.764639	2.094934

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.426397
O1	C10	1.336433
O2	C10	1.208567
O3	C21	1.367853
O3	C18	1.365710
C4	C5	1.488350
C4	C8	1.509089
C4	C7	1.510193
C4	C6	1.520887
C5	H27	1.087575
C5	C9	1.485351
C5	C6	1.522344
C6	H28	1.084020
C6	C10	1.470990
C7	H29	1.091838
C7	H30	1.090119
C7	H31	1.092120
C8	H33	1.087468
C8	H34	1.092033
C8	H32	1.092126
C9	C11	1.336102
C9	H35	1.086591
C11	C13	1.497799
C11	C12	1.498141
C12	H36	1.093401
C12	H37	1.093200
C12	H38	1.090101
C13	H39	1.093278
C13	H40	1.093585
C13	H41	1.088706
C14	C15	1.503603
C14	H43	1.092066
C14	H42	1.090619
C15	C16	1.387804
C15	C17	1.392259
C16	C18	1.387880
C16	H44	1.083930
C17	C19	1.386792
C17	H45	1.082805
C18	C20	1.388570
C19	C20	1.387691
C19	H46	1.082406
C20	H47	1.082671
C21	C22	1.387862
C21	C23	1.389808
C22	C24	1.387620
C22	H48	1.082980
C23	H49	1.083022
C23	C25	1.387510
C24	H50	1.082491
C24	C26	1.387843
C25	H51	1.082426
C25	C26	1.388720
C26	H52	1.082047

Solvation input


CPCM Dielectric	-0.02487756Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.86888399	Eh
Nuclear Repulsion	2216.96434821	Eh
Electronic Energy	-3334.83323219	Eh
One Electron Energy	-5923.73877753	Eh
Two Electron Energy	2588.90554533	Eh
Potential Energy	-2230.67453668	Eh
Kinetic Energy	1112.80565270	Eh
Virial Ratio	2.00454997
Dispersion correction	-0.024818704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.84568	28.12522	-0.72046
y	-10.45316	10.36582	-0.08734
z	-4.50414	3.45188	-1.05226
μ [Debye]			3.24907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86888399	Eh
Final Single Point Energy	-1117.89370269
CPCM Dielectric	-0.02487756	Eh
Nuclear Repulsion	2216.96434821	Eh
Dispersion correction	-0.024818704	Eh

Report data

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