Allethrin_RS_CONF119_octanol

Title:	Allethrin_RS_CONF119_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453699
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_RS_CONF119_octanol
O	-0.114821	0.179661	0.244673
O	1.173003	-0.743816	-1.338049
O	-4.352218	-0.917592	1.641318
C	3.330323	1.333324	-0.566215
C	3.438973	0.312951	0.513415
C	2.069890	0.905377	0.157345
C	3.587405	0.965820	-2.007097
C	3.789808	2.735035	-0.235733
C	3.772661	-1.107651	0.239919
C	1.037982	0.029663	-0.421616
C	3.364097	-2.141007	0.980556
C	-1.244527	-0.626771	-0.100734
C	2.451365	-1.997971	2.159585
C	3.777634	-3.543979	0.659093
C	-1.979214	-1.071483	1.156197
C	-2.250720	0.189898	-0.872534
C	-3.469437	0.138464	-0.312631
C	-3.411048	-0.646888	0.926158
C	-1.853239	0.912606	-2.103805
C	-4.726608	0.786037	-0.779303
C	-4.920289	2.189594	-0.281463
C	-4.061744	2.900575	0.438865
H	3.801614	0.685068	1.468374
H	1.681512	1.616001	0.877869
H	3.007023	1.603245	-2.676891
H	4.642376	1.129572	-2.236812
H	3.357246	-0.066286	-2.253405
H	3.267839	3.472989	-0.848450
H	3.614428	2.989263	0.810660
H	4.859466	2.842974	-0.426654
H	4.419294	-1.306262	-0.609905
H	-0.921978	-1.481471	-0.699346
H	2.845567	-2.537121	3.024692
H	1.473533	-2.439296	1.944477
H	2.289105	-0.963671	2.457962
H	4.410643	-3.594915	-0.226761
H	2.905141	-4.179911	0.487135
H	4.326110	-3.992480	1.491837
H	-1.593632	-0.565037	2.044295
H	-1.911082	-2.144594	1.338284
H	-1.168404	1.730587	-1.866184
H	-1.324691	0.250107	-2.792100
H	-2.708152	1.340461	-2.624371
H	-5.586056	0.185906	-0.465064
H	-4.769610	0.795680	-1.872554
H	-5.868342	2.639741	-0.560675
H	-4.299036	3.913042	0.740482
H	-3.096876	2.517638	0.749854

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	1.339924
O1	C12	1.430341
O2	C10	1.206793
O3	C18	1.212656
C4	C5	1.489485
C4	C7	1.509070
C4	C6	1.515048
C4	C8	1.511667
C5	C6	1.533670
C5	H23	1.087164
C5	C9	1.484674
C6	H24	1.083964
C6	C10	1.472041
C7	H26	1.092038
C7	H25	1.091686
C7	H27	1.085764
C8	H30	1.091911
C8	H29	1.091022
C8	H28	1.091994
C9	H31	1.086177
C9	C11	1.335400
C11	C14	1.497559
C11	C13	1.497881
C12	C16	1.508326
C12	H32	1.092193
C12	C15	1.522304
C13	H34	1.094164
C13	H33	1.092926
C13	H35	1.088638
C14	H38	1.093363
C14	H36	1.089969
C14	H37	1.093263
C15	H39	1.092648
C15	H40	1.090580
C15	C18	1.511075
C16	C19	1.482001
C16	C17	1.342165
C17	C18	1.467919
C17	C20	1.489165
C19	H41	1.092957
C19	H42	1.091796
C19	H43	1.088543
C20	C21	1.501775
C20	H45	1.094139
C20	H44	1.094328
C21	H46	1.086000
C21	C22	1.327202
C22	H47	1.082760
C22	H48	1.083663

Solvation input


CPCM Dielectric	-0.02989146Eh
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	-965.42549634	Eh
Nuclear Repulsion	1838.93031171	Eh
Electronic Energy	-2804.35580806	Eh
One Electron Energy	-4964.29416536	Eh
Two Electron Energy	2159.93835730	Eh
Potential Energy	-1926.41768978	Eh
Kinetic Energy	960.99219344	Eh
Virial Ratio	2.00461326
Dispersion correction	-0.024333403	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.70992	-15.36161	1.34831
y	3.50166	-2.64514	0.85652
z	-2.59661	1.97318	-0.62343
μ [Debye]			4.35845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42549634	Eh
Final Single Point Energy	-965.44982974
CPCM Dielectric	-0.02989146	Eh
Nuclear Repulsion	1838.93031171	Eh
Dispersion correction	-0.024333403	Eh

Report data

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