Empenthrin-EZ_CONF407_water

Title:	Empenthrin-EZ_CONF407_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413096
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_CONF407_water
O	-0.845419	-0.653948	0.557830
O	-1.002228	1.200511	1.796516
C	2.065765	-0.748933	1.545937
C	2.015584	-0.202037	0.150559
C	1.146835	0.418860	1.226558
C	1.515077	-2.130384	1.804259
C	3.249815	-0.417490	2.422248
C	3.107475	0.618742	-0.420974
C	-0.325404	0.370018	1.230581
C	3.860117	0.303937	-1.479805
C	3.736836	-0.971415	-2.255191
C	4.922172	1.239830	-1.973101
C	-2.281328	-0.755942	0.474160
C	-2.795058	0.073652	-0.678857
C	-2.571760	-2.175991	0.303774
C	-2.356748	-0.358008	-2.044327
C	-3.578665	1.117884	-0.405047
C	-4.160209	2.093811	-1.375272
C	-2.841111	-3.336608	0.156631
C	-3.437359	3.437315	-1.303491
H	1.489315	-0.837668	-0.554085
H	1.500353	1.370014	1.610170
H	2.332877	-2.853093	1.779189
H	1.054737	-2.193617	2.792188
H	0.782574	-2.450807	1.067416
H	3.605203	0.602737	2.283783
H	2.990336	-0.537481	3.475616
H	4.081557	-1.091620	2.208150
H	3.303647	1.564665	0.076581
H	3.548781	-0.767598	-3.312287
H	4.674804	-1.531268	-2.212643
H	2.947187	-1.628146	-1.894853
H	4.978611	2.149558	-1.375208
H	5.905707	0.762770	-1.957378
H	4.737060	1.528889	-3.011136
H	-2.732775	-0.418549	1.410793
H	-2.598308	0.378238	-2.807435
H	-1.278247	-0.522984	-2.082057
H	-2.829739	-1.299476	-2.333304
H	-3.804604	1.322133	0.638488
H	-5.215382	2.242714	-1.131840
H	-4.129819	1.713264	-2.396479
H	-3.086846	-4.366722	0.023313
H	-3.903125	4.168588	-1.964685
H	-3.456218	3.845282	-0.291833
H	-2.392801	3.335155	-1.600032

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	1.330983
O1	C13	1.441956
O2	C9	1.211648
C3	C4	1.499564
C3	C6	1.509435
C3	C7	1.509884
C3	C5	1.519926
C4	C8	1.480728
C4	C5	1.515919
C4	H21	1.085131
C5	H22	1.084817
C5	C9	1.473054
C6	H24	1.091749
C6	H23	1.091666
C6	H25	1.087276
C7	H27	1.091472
C7	H28	1.091826
C7	H26	1.089191
C8	H29	1.086653
C8	C10	1.336673
C10	C12	1.499066
C10	C11	1.497646
C11	H30	1.092867
C11	H31	1.093174
C11	H32	1.088432
C12	H33	1.090076
C12	H34	1.093240
C12	H35	1.093315
C13	H36	1.093124
C13	C15	1.459425
C13	C14	1.510494
C14	C16	1.497650
C14	C17	1.333954
C15	C19	1.200514
C16	H38	1.091698
C16	H39	1.092516
C16	H37	1.087540
C17	H40	1.087075
C17	C18	1.493976
C18	C20	1.527307
C18	H42	1.090231
C18	H41	1.093079
C19	H43	1.067377
C20	H45	1.090983
C20	H44	1.090356
C20	H46	1.090630

Solvation input


CPCM Dielectric	-0.02591817Eh
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	-851.99712885	Eh
Nuclear Repulsion	1558.86085670	Eh
Electronic Energy	-2410.85798555	Eh
One Electron Energy	-4251.26455423	Eh
Two Electron Energy	1840.40656868	Eh
Potential Energy	-1699.97752494	Eh
Kinetic Energy	847.98039608	Eh
Virial Ratio	2.00473682
Dispersion correction	-0.020758585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.85373	-11.22417	0.62956
y	4.55607	-5.34804	-0.79197
z	-10.32326	9.31049	-1.01277
μ [Debye]			3.63865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99712885	Eh
Final Single Point Energy	-852.01788744
CPCM Dielectric	-0.02591817	Eh
Nuclear Repulsion	1558.8608567	Eh
Dispersion correction	-0.020758585	Eh

Report data

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