Allethrin_CONF156_octanol

Title:	Allethrin_CONF156_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453310
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_CONF156_octanol
O	0.443346	0.216481	0.093712
O	-0.824580	0.216497	1.943662
O	4.378757	2.516779	-0.598038
C	-2.647262	-1.667803	0.221937
C	-3.197035	-0.275245	0.173975
C	-1.729682	-0.515655	-0.147863
C	-2.534336	-2.347182	1.565048
C	-2.955428	-2.636109	-0.895490
C	-4.103512	0.196323	-0.889023
C	-0.693199	0.000124	0.762823
C	-5.138276	1.025576	-0.719202
C	1.580484	0.764880	0.764353
C	-6.015423	1.407644	-1.872796
C	-5.531924	1.610614	0.609019
C	2.095825	2.002540	0.043638
C	2.717940	-0.220787	0.707976
C	3.840283	0.339849	0.231892
C	3.565910	1.725246	-0.169776
C	2.523805	-1.616298	1.166551
C	5.178531	-0.288869	0.053221
C	5.341425	-1.042336	-1.235577
C	4.400934	-1.271544	-2.143530
H	-3.362854	0.160291	1.153861
H	-1.461502	-0.470620	-1.197595
H	-2.441139	-1.651093	2.395079
H	-3.430303	-2.945353	1.743734
H	-1.678595	-3.025189	1.593653
H	-2.223641	-3.446486	-0.905649
H	-3.941377	-3.084096	-0.755225
H	-2.938582	-2.172787	-1.881212
H	-3.908507	-0.173153	-1.891297
H	1.331504	0.979422	1.805893
H	-5.716000	0.920439	-2.800947
H	-7.058161	1.142680	-1.675887
H	-6.000080	2.488439	-2.037887
H	-6.158360	0.917808	1.177489
H	-4.676307	1.861561	1.236305
H	-6.114607	2.523119	0.475069
H	1.942765	2.926676	0.601806
H	1.612929	2.123658	-0.929220
H	3.465337	-2.153600	1.266613
H	1.902156	-2.168313	0.457323
H	2.004044	-1.643502	2.126529
H	5.954644	0.480698	0.105845
H	5.394679	-0.970316	0.881948
H	6.341652	-1.428290	-1.408389
H	4.625154	-1.832290	-3.042118
H	3.383576	-0.913193	-2.039328

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	C12	1.429540
O1	C10	1.336508
O2	C10	1.207667
O3	C18	1.212705
C4	C5	1.497921
C4	C7	1.509389
C4	C8	1.510373
C4	C6	1.518601
C5	C6	1.521349
C5	H23	1.085064
C5	C9	1.474463
C6	H24	1.084383
C6	C10	1.472981
C7	H25	1.087280
C7	H27	1.092156
C7	H26	1.092014
C8	H28	1.091937
C8	H30	1.089311
C8	H29	1.091999
C9	H31	1.085860
C9	C11	1.336876
C11	C14	1.503795
C11	C13	1.498713
C12	C16	1.506162
C12	H32	1.092165
C12	C15	1.522107
C13	H35	1.093439
C13	H34	1.093747
C13	H33	1.090178
C14	H37	1.090203
C14	H38	1.090930
C14	H36	1.093417
C15	C18	1.511154
C15	H40	1.092845
C15	H39	1.090416
C16	C17	1.341873
C16	C19	1.481698
C17	C18	1.468313
C17	C20	1.489335
C19	H41	1.088664
C19	H43	1.091993
C19	H42	1.092782
C20	H45	1.094476
C20	C21	1.501748
C20	H44	1.094237
C21	H46	1.085946
C21	C22	1.327192
C22	H47	1.082668
C22	H48	1.083647

Solvation input


CPCM Dielectric	-0.02938591Eh
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	-965.42869532	Eh
Nuclear Repulsion	1782.93248146	Eh
Electronic Energy	-2748.36117678	Eh
One Electron Energy	-4851.98942288	Eh
Two Electron Energy	2103.62824610	Eh
Potential Energy	-1926.41984269	Eh
Kinetic Energy	960.99114737	Eh
Virial Ratio	2.00461768
Dispersion correction	-0.022263389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.73969	20.45100	-1.28868
y	-10.94168	9.24213	-1.69955
z	-3.15477	3.23223	0.07746
μ [Debye]			5.42492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42869532	Eh
Final Single Point Energy	-965.45095871
CPCM Dielectric	-0.02938591	Eh
Nuclear Repulsion	1782.93248146	Eh
Dispersion correction	-0.022263389	Eh

Report data

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