Allethrin_RR_CONF57_octanol

Title:	Allethrin_RR_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453543
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RR_CONF57_octanol
O	-0.315598	-0.553165	0.053744
O	0.848823	0.052079	-1.765092
O	-4.416321	-2.709726	0.172988
C	2.588706	1.485089	0.439267
C	3.290133	0.268188	-0.084583
C	1.858202	0.152432	0.400377
C	2.931432	2.008078	1.813315
C	2.225762	2.582522	-0.531418
C	4.357745	-0.423437	0.664860
C	0.778697	-0.106805	-0.569731
C	5.537528	-0.828824	0.182999
C	-1.478954	-0.900146	-0.704888
C	6.521288	-1.536718	1.066224
C	6.001809	-0.633228	-1.228074
C	-2.074037	-2.209341	-0.212713
C	-2.558801	0.130435	-0.496797
C	-3.721517	-0.437826	-0.117671
C	-3.538647	-1.897407	-0.024052
C	-2.278306	1.560298	-0.770364
C	-5.025936	0.160777	0.130327
C	-5.246661	1.362948	0.667372
C	-6.600011	1.935934	0.908724
H	3.388187	0.251158	-1.164609
H	1.712262	-0.312008	1.369633
H	3.096311	1.216456	2.543195
H	3.837367	2.616760	1.773914
H	2.126269	2.639986	2.193377
H	2.114580	2.233917	-1.555973
H	1.295316	3.075074	-0.239193
H	3.010270	3.342321	-0.531911
H	4.148571	-0.626497	1.711345
H	-1.225742	-0.953834	-1.766103
H	7.466010	-0.988988	1.122342
H	6.147335	-1.665272	2.082129
H	6.763095	-2.526782	0.669716
H	6.933222	-0.060915	-1.247227
H	6.225304	-1.595063	-1.697512
H	5.286324	-0.113861	-1.862519
H	-1.650239	-2.500395	0.751996
H	-1.926715	-3.041977	-0.900785
H	-1.821540	2.043534	0.097624
H	-3.187308	2.112931	-1.007105
H	-1.578977	1.671060	-1.600341
H	-5.881522	-0.460187	-0.122643
H	-4.406399	1.975717	0.979728
H	-7.393514	1.261854	0.585543
H	-6.748392	2.154882	1.968966
H	-6.723344	2.884136	0.379582

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	1.336204
O1	C12	1.431543
O2	C10	1.207911
O3	C18	1.212023
C4	C6	1.520238
C4	C7	1.509631
C4	C8	1.509409
C4	C5	1.499089
C5	C6	1.516249
C5	H23	1.084602
C5	C9	1.476416
C6	H24	1.084647
C6	C10	1.474328
C7	H26	1.092138
C7	H25	1.089300
C7	H27	1.091807
C8	H29	1.092581
C8	H30	1.092130
C8	H28	1.087934
C9	C11	1.337317
C9	H31	1.086332
C11	C14	1.498313
C11	C13	1.499661
C12	C16	1.507139
C12	H32	1.092326
C12	C15	1.519984
C13	H35	1.093579
C13	H34	1.090151
C13	H33	1.093461
C14	H36	1.093361
C14	H37	1.093366
C14	H38	1.088201
C15	H40	1.090151
C15	C18	1.509297
C15	H39	1.093152
C16	C19	1.482574
C16	C17	1.348542
C17	C18	1.473968
C17	C20	1.456481
C19	H41	1.093415
C19	H43	1.090959
C19	H42	1.089832
C20	C21	1.335048
C20	H44	1.087022
C21	C22	1.489335
C21	H45	1.085860
C22	H48	1.092835
C22	H47	1.092734
C22	H46	1.090173

Solvation input


CPCM Dielectric	-0.02822132Eh
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	-965.43665246	Eh
Nuclear Repulsion	1759.44302294	Eh
Electronic Energy	-2724.87967540	Eh
One Electron Energy	-4805.08985060	Eh
Two Electron Energy	2080.21017520	Eh
Potential Energy	-1926.42221715	Eh
Kinetic Energy	960.98556469	Eh
Virial Ratio	2.00463179
Dispersion correction	-0.021301039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.49629	-18.11694	1.37935
y	14.04653	-12.27918	1.76735
z	4.36170	-3.76416	0.59753
μ [Debye]			5.89739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43665246	Eh
Final Single Point Energy	-965.4579535
CPCM Dielectric	-0.02822132	Eh
Nuclear Repulsion	1759.44302294	Eh
Dispersion correction	-0.021301039	Eh

Report data

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