Empenthrin-EZ_CONF245_octanol

Title:	Empenthrin-EZ_CONF245_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413210
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF245_octanol
O	-0.824631	-0.903839	0.165227
O	-0.825356	-0.689987	2.387905
C	2.170976	-1.583487	0.569221
C	1.980241	-0.215669	-0.017483
C	1.244111	-0.589711	1.252381
C	1.623835	-2.773959	-0.179397
C	3.450507	-1.895784	1.307384
C	3.027841	0.826995	0.049870
C	-0.220489	-0.733209	1.343348
C	3.618349	1.420230	-0.991789
C	3.322634	1.107131	-2.426829
C	4.668998	2.469836	-0.785475
C	-2.244099	-1.032583	0.166834
C	-2.969090	0.296771	0.304036
C	-2.600327	-1.673134	-1.097004
C	-4.364378	0.141332	0.821267
C	-2.376568	1.438470	-0.040557
C	-2.957961	2.815469	0.011028
C	-2.935463	-2.185902	-2.129571
C	-3.072918	3.428330	-1.382551
H	1.368271	-0.203883	-0.912823
H	1.648466	-0.171588	2.168248
H	0.772569	-2.536287	-0.813321
H	2.402031	-3.183574	-0.826732
H	1.322197	-3.567054	0.508099
H	4.244560	-2.150360	0.602060
H	3.803981	-1.064340	1.916007
H	3.311830	-2.752349	1.970028
H	3.340241	1.126254	1.046402
H	4.217889	0.724887	-2.924644
H	2.534283	0.369137	-2.563084
H	3.033126	2.010047	-2.970478
H	4.385565	3.410366	-1.265475
H	4.849042	2.673334	0.270096
H	5.618722	2.169744	-1.236611
H	-2.554280	-1.692489	0.985315
H	-4.353992	-0.184352	1.864673
H	-4.942809	1.060209	0.763108
H	-4.909293	-0.622393	0.260599
H	-1.358032	1.401838	-0.418638
H	-2.303923	3.446608	0.620461
H	-3.932924	2.826023	0.499042
H	-3.227650	-2.638995	-3.050582
H	-3.767036	2.863748	-2.006626
H	-3.433519	4.456548	-1.329123
H	-2.107525	3.444292	-1.891556

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	C13	1.425295
O1	C9	1.334942
O2	C9	1.207821
C3	C5	1.520979
C3	C7	1.509839
C3	C6	1.508978
C3	C4	1.500509
C4	C5	1.514711
C4	H21	1.084564
C4	C8	1.479578
C5	H22	1.084962
C5	C9	1.474422
C6	H24	1.091978
C6	H25	1.092079
C6	H23	1.087659
C7	H27	1.089342
C7	H26	1.092159
C7	H28	1.091802
C8	C10	1.336294
C8	H29	1.086382
C10	C12	1.499367
C10	C11	1.498272
C11	H31	1.088438
C11	H30	1.093349
C11	H32	1.092990
C12	H34	1.089980
C12	H33	1.093312
C12	H35	1.093414
C13	H36	1.096175
C13	C15	1.460990
C13	C14	1.520401
C14	C16	1.496168
C14	C17	1.331654
C15	C19	1.200601
C16	H38	1.087336
C16	H37	1.093103
C16	H39	1.092958
C17	C18	1.495595
C17	H40	1.087062
C18	H41	1.094308
C18	H42	1.090331
C18	C20	1.526721
C19	H43	1.067206
C20	H46	1.091478
C20	H45	1.090926
C20	H44	1.090881

Solvation input


CPCM Dielectric	-0.02232769Eh
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	-852.00926081	Eh
Nuclear Repulsion	1562.83049494	Eh
Electronic Energy	-2414.83975575	Eh
One Electron Energy	-4258.98796184	Eh
Two Electron Energy	1844.14820608	Eh
Potential Energy	-1699.97331041	Eh
Kinetic Energy	847.96404960	Eh
Virial Ratio	2.00477050
Dispersion correction	-0.020545361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.31682	-8.83370	0.48312
y	10.41362	-10.28590	0.12772
z	-7.56171	6.41669	-1.14502
μ [Debye]			3.17550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.00926081	Eh
Final Single Point Energy	-852.02980617
CPCM Dielectric	-0.02232769	Eh
Nuclear Repulsion	1562.83049494	Eh
Dispersion correction	-0.020545361	Eh

Report data

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