Empenthrin-EZ_CONF217_water

Title:	Empenthrin-EZ_CONF217_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413134
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_CONF217_water
O	-1.009724	-0.389194	-0.219512
O	0.043573	-0.643381	1.746154
C	2.038266	1.376148	0.356062
C	2.623682	-0.002656	0.387605
C	1.223096	0.199602	-0.158739
C	1.680105	2.036042	1.665123
C	2.500982	2.362225	-0.688735
C	3.685654	-0.440130	-0.540151
C	0.061599	-0.321592	0.580698
C	4.809671	-1.089105	-0.217511
C	5.208571	-1.474747	1.173723
C	5.795631	-1.483033	-1.276243
C	-2.260381	-0.889226	0.299356
C	-3.259785	0.247103	0.301946
C	-2.617234	-2.047002	-0.511185
C	-2.929737	1.318806	1.296805
C	-4.315970	0.241368	-0.511528
C	-5.381781	1.281144	-0.639009
C	-2.903058	-3.016521	-1.158782
C	-5.325901	1.966875	-2.002459
H	2.651997	-0.442582	1.378789
H	1.120570	0.161759	-1.237597
H	0.797300	2.669611	1.555753
H	1.490673	1.326864	2.467721
H	2.504034	2.675622	1.986596
H	2.679153	1.901848	-1.659459
H	1.754406	3.146088	-0.828094
H	3.428496	2.842932	-0.371896
H	3.521545	-0.212199	-1.589511
H	4.461611	-1.239633	1.928980
H	5.416637	-2.545831	1.231932
H	6.134458	-0.967421	1.456879
H	5.949843	-2.565122	-1.283319
H	5.473623	-1.182141	-2.272883
H	6.774208	-1.034158	-1.087022
H	-2.116408	-1.228676	1.329541
H	-2.804106	0.895856	2.295961
H	-1.993685	1.825483	1.048970
H	-3.700510	2.083533	1.356079
H	-4.435108	-0.599875	-1.188843
H	-5.319204	2.029253	0.151315
H	-6.355235	0.794793	-0.529060
H	-3.168905	-3.875803	-1.733408
H	-4.390336	2.512228	-2.130640
H	-5.401346	1.242624	-2.814845
H	-6.145536	2.677017	-2.115052

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	C9	1.338895
O1	C13	1.443398
O2	C9	1.209198
C3	C6	1.509099
C3	C4	1.498268
C3	C7	1.509323
C3	C5	1.521112
C4	C5	1.516918
C4	H21	1.084796
C4	C8	1.476448
C5	H22	1.084379
C5	C9	1.472238
C6	H25	1.091452
C6	H24	1.087650
C6	H23	1.092115
C7	H28	1.091672
C7	H26	1.089035
C7	H27	1.091438
C8	H29	1.086297
C8	C10	1.337415
C10	C11	1.497789
C10	C12	1.499403
C11	H32	1.093080
C11	H31	1.092658
C11	H30	1.087953
C12	H35	1.093118
C12	H33	1.093045
C12	H34	1.089732
C13	H36	1.094183
C13	C14	1.513294
C13	C15	1.457658
C14	C17	1.333154
C14	C16	1.499074
C15	C19	1.200435
C16	H37	1.092237
C16	H39	1.087388
C16	H38	1.092857
C17	H40	1.086572
C17	C18	1.494436
C18	H42	1.093727
C18	H41	1.090044
C18	C20	1.527202
C19	H43	1.067350
C20	H44	1.090469
C20	H46	1.090312
C20	H45	1.090964

Solvation input


CPCM Dielectric	-0.02508194Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-851.99907258	Eh
Nuclear Repulsion	1521.23468859	Eh
Electronic Energy	-2373.23376117	Eh
One Electron Energy	-4176.01119751	Eh
Two Electron Energy	1802.77743634	Eh
Potential Energy	-1699.96529348	Eh
Kinetic Energy	847.96622091	Eh
Virial Ratio	2.00475591
Dispersion correction	-0.019550024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.75048	-7.73254	0.01794
y	12.10988	-11.39882	0.71107
z	-2.64594	1.90873	-0.73721
μ [Debye]			2.60385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99907258	Eh
Final Single Point Energy	-852.0186226
CPCM Dielectric	-0.02508194	Eh
Nuclear Repulsion	1521.23468859	Eh
Dispersion correction	-0.019550024	Eh

Report data

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