Empenthrin-EZ_CONF270_water

Title:	Empenthrin-EZ_CONF270_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413120
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_CONF270_water
O	-0.822473	0.027557	0.019475
O	0.175583	-0.093610	2.015487
C	2.335934	1.694293	0.529934
C	2.806947	0.288133	0.658109
C	1.430743	0.554349	0.078479
C	2.016990	2.479715	1.776928
C	2.882644	2.549824	-0.587300
C	3.876478	-0.276544	-0.205311
C	0.236695	0.139727	0.829165
C	3.883160	-1.516388	-0.701366
C	2.785091	-2.506913	-0.463309
C	5.007744	-2.007609	-1.560125
C	-2.059474	-0.438068	0.587765
C	-3.145012	-0.180025	-0.428825
C	-1.944741	-1.860873	0.908360
C	-3.037767	-0.927083	-1.722085
C	-4.117754	0.669792	-0.094017
C	-5.290297	1.088709	-0.918304
C	-1.870026	-3.034274	1.153263
C	-5.208292	2.567163	-1.290190
H	2.780722	-0.099371	1.674240
H	1.337794	0.451724	-0.996625
H	2.903870	3.030975	2.095182
H	1.227711	3.210187	1.589587
H	1.708835	1.853869	2.611540
H	3.827342	3.009571	-0.290575
H	3.060866	1.981775	-1.500240
H	2.186321	3.354595	-0.828565
H	4.719449	0.373258	-0.424018
H	2.265090	-2.737238	-1.397179
H	3.195128	-3.452065	-0.099810
H	2.043258	-2.167532	0.257091
H	4.639868	-2.323143	-2.539814
H	5.771298	-1.245921	-1.715429
H	5.487235	-2.883081	-1.115211
H	-2.277933	0.118927	1.502665
H	-3.196611	-1.997774	-1.573883
H	-3.763733	-0.586744	-2.456828
H	-2.047625	-0.814263	-2.166847
H	-4.061580	1.140260	0.884822
H	-6.200902	0.920218	-0.336450
H	-5.385288	0.484860	-1.820741
H	-1.803531	-4.077206	1.370370
H	-6.094259	2.879656	-1.843414
H	-5.133030	3.196707	-0.402398
H	-4.336225	2.767703	-1.913459

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	1.438726
O1	C9	1.337915
O2	C9	1.210595
C3	C4	1.488478
C3	C5	1.524026
C3	C6	1.507848
C3	C7	1.509648
C4	C5	1.516832
C4	C8	1.486018
C4	H21	1.087828
C5	H22	1.083983
C5	C9	1.470099
C6	H25	1.087759
C6	H23	1.091664
C6	H24	1.091626
C7	H27	1.089909
C7	H28	1.091206
C7	H26	1.091727
C8	C10	1.335413
C8	H29	1.086589
C10	C11	1.497854
C10	C12	1.497816
C11	H31	1.092508
C11	H32	1.088334
C11	H30	1.093418
C12	H34	1.089634
C12	H35	1.092846
C12	H33	1.093016
C13	H36	1.093165
C13	C15	1.462983
C13	C14	1.509448
C14	C16	1.497371
C14	C17	1.334358
C15	C19	1.201012
C16	H39	1.091294
C16	H38	1.087522
C16	H37	1.092508
C17	H40	1.087484
C17	C18	1.493251
C18	C20	1.526712
C18	H42	1.089977
C18	H41	1.093684
C19	H43	1.067363
C20	H45	1.090947
C20	H46	1.090496
C20	H44	1.090251

Solvation input


CPCM Dielectric	-0.02588103Eh
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	-851.99901924	Eh
Nuclear Repulsion	1543.02297487	Eh
Electronic Energy	-2395.02199411	Eh
One Electron Energy	-4219.78801643	Eh
Two Electron Energy	1824.76602232	Eh
Potential Energy	-1699.98262945	Eh
Kinetic Energy	847.98361021	Eh
Virial Ratio	2.00473524
Dispersion correction	-0.020172926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.70343	-2.90561	-0.20217
y	6.28019	-6.00934	0.27085
z	-11.02178	9.67726	-1.34451
μ [Debye]			3.52381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99901924	Eh
Final Single Point Energy	-852.01919216
CPCM Dielectric	-0.02588103	Eh
Nuclear Repulsion	1543.02297487	Eh
Dispersion correction	-0.020172926	Eh

Report data

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