Phenothrin_RR_CONF67_octanol

Title:	Phenothrin_RR_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461865
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_CONF67_octanol
O	0.468044	-2.468604	-1.093402
O	0.209596	-2.203901	1.109203
O	2.658297	2.068238	-0.466981
C	-2.842531	-2.395818	0.444411
C	-2.461899	-0.953494	0.499396
C	-1.654934	-1.898498	-0.366585
C	-4.040978	-2.800158	-0.380717
C	-2.645715	-3.259256	1.665510
C	-3.322024	0.101024	-0.096149
C	-0.259770	-2.200535	-0.003732
C	-2.985924	0.994936	-1.030070
C	-3.980792	2.001014	-1.526350
C	-1.634159	1.092675	-1.666967
C	1.849502	-2.762586	-0.912804
C	2.659929	-1.587641	-0.436850
C	2.273099	-0.281570	-0.704279
C	3.840223	-1.820218	0.262618
C	3.039431	0.772883	-0.228648
C	4.620670	-0.758405	0.691575
C	4.217417	0.550086	0.463628
C	1.484303	2.531753	0.053233
C	1.019524	3.735608	-0.466176
C	0.783255	1.887102	1.066793
C	-0.149704	4.291066	0.028742
C	-0.390657	2.454753	1.545713
C	-0.865235	3.653548	1.034469
H	-1.960951	-0.666432	1.422423
H	-1.832905	-1.837033	-1.434155
H	-4.958901	-2.721320	0.205841
H	-3.948631	-3.837940	-0.707623
H	-4.162086	-2.182460	-1.270655
H	-1.853621	-2.905288	2.320661
H	-2.419057	-4.291339	1.388422
H	-3.568231	-3.275018	2.250924
H	-4.332715	0.143180	0.303342
H	-3.646794	3.018937	-1.306672
H	-4.966558	1.865774	-1.081108
H	-4.090084	1.940878	-2.612582
H	-1.679104	0.796947	-2.718956
H	-0.880100	0.481379	-1.178881
H	-1.283252	2.127221	-1.655215
H	2.191494	-3.083310	-1.897593
H	1.976372	-3.608242	-0.232926
H	1.368993	-0.070162	-1.262819
H	4.147581	-2.836599	0.477666
H	5.538683	-0.947836	1.231942
H	4.805856	1.385043	0.822152
H	1.576079	4.231886	-1.251727
H	1.130866	0.952715	1.488139
H	-0.503742	5.229111	-0.379567
H	-0.933154	1.948209	2.333859
H	-1.780264	4.087386	1.415497

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	C10	1.337518
O1	C14	1.423892
O2	C10	1.207866
O3	C21	1.365185
O3	C18	1.371135
C4	C8	1.508425
C4	C5	1.492717
C4	C6	1.521653
C4	C7	1.510166
C5	C9	1.485428
C5	H27	1.088730
C5	C6	1.514645
C6	H28	1.084047
C6	C10	1.472879
C7	H30	1.091965
C7	H29	1.092176
C7	H31	1.090049
C8	H33	1.092404
C8	H34	1.092700
C8	H32	1.087166
C9	C11	1.335758
C9	H35	1.087597
C11	C12	1.499416
C11	C13	1.497484
C12	H36	1.093609
C12	H38	1.093371
C12	H37	1.090076
C13	H40	1.086515
C13	H39	1.093689
C13	H41	1.092501
C14	H42	1.090702
C14	H43	1.092458
C14	C15	1.504600
C15	C16	1.388156
C15	C17	1.391561
C16	H44	1.083544
C16	C18	1.387574
C17	H45	1.083395
C17	C19	1.385839
C18	C20	1.384390
C19	H46	1.081956
C19	C20	1.388064
C20	H47	1.082568
C21	C23	1.390808
C21	C22	1.391069
C22	H48	1.083114
C22	C24	1.385847
C23	H49	1.082333
C23	C25	1.389123
C24	C26	1.389209
C24	H50	1.082584
C25	C26	1.386977
C25	H51	1.082619
C26	H52	1.081978

Solvation input


CPCM Dielectric	-0.02437113Eh
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	-1117.86811607	Eh
Nuclear Repulsion	2378.66199870	Eh
Electronic Energy	-3496.53011477	Eh
One Electron Energy	-6247.12098025	Eh
Two Electron Energy	2750.59086548	Eh
Potential Energy	-2230.67399889	Eh
Kinetic Energy	1112.80588283	Eh
Virial Ratio	2.00454907
Dispersion correction	-0.030505634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.08123	24.50101	-0.58022
y	-3.45613	3.00844	-0.44769
z	-2.34011	1.60886	-0.73125
μ [Debye]			2.63149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86811607	Eh
Final Single Point Energy	-1117.8986217
CPCM Dielectric	-0.02437113	Eh
Nuclear Repulsion	2378.6619987	Eh
Dispersion correction	-0.030505634	Eh

Report data

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