Empenthrin-EZ_CONF124_water

Title:	Empenthrin-EZ_CONF124_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413153
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_CONF124_water
O	-0.751602	-1.005874	-0.200037
O	-0.205167	0.451249	1.411200
C	1.754777	1.530053	-0.782542
C	2.512335	0.679421	0.174372
C	1.248499	0.127271	-0.461746
C	1.023064	2.746240	-0.269539
C	2.284810	1.708295	-2.184676
C	3.829379	0.079033	-0.162993
C	0.051110	-0.092814	0.360996
C	4.276873	-1.088316	0.307026
C	3.484188	-1.963183	1.227425
C	5.627905	-1.616055	-0.065479
C	-2.033277	-1.245044	0.414276
C	-3.029293	-0.205757	-0.046459
C	-2.422538	-2.593702	0.015126
C	-3.354862	-0.215577	-1.508754
C	-3.530141	0.636078	0.859554
C	-4.492133	1.755421	0.628128
C	-2.773638	-3.696385	-0.304068
C	-3.818890	3.114281	0.808703
H	2.384021	0.955350	1.218505
H	1.390084	-0.597311	-1.255252
H	0.770424	2.682936	0.786152
H	1.653127	3.628294	-0.398456
H	0.102285	2.919206	-0.830186
H	2.747588	0.803473	-2.577808
H	1.478296	1.989446	-2.864007
H	3.031062	2.504848	-2.212202
H	4.473998	0.652220	-0.823713
H	2.504079	-1.557293	1.471828
H	3.338800	-2.952947	0.787304
H	4.023568	-2.121741	2.164766
H	6.162244	-0.943221	-0.735771
H	6.246054	-1.773058	0.821993
H	5.543053	-2.588397	-0.557312
H	-1.938527	-1.220086	1.503154
H	-2.449676	-0.252043	-2.117784
H	-3.948773	-1.093193	-1.775614
H	-3.915623	0.664718	-1.814224
H	-3.193945	0.531127	1.888304
H	-5.309898	1.665992	1.348558
H	-4.946359	1.697862	-0.361157
H	-3.078479	-4.679951	-0.585097
H	-4.538966	3.924377	0.690004
H	-3.373728	3.209441	1.800108
H	-3.026144	3.260184	0.073747

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	1.441275
O1	C9	1.338949
O2	C9	1.210211
C3	C5	1.525459
C3	C6	1.509201
C3	C4	1.487667
C3	C7	1.509531
C4	C5	1.518814
C4	H21	1.087573
C4	C8	1.486232
C5	H22	1.083844
C5	C9	1.469382
C6	H23	1.087344
C6	H24	1.091613
C6	H25	1.091822
C7	H26	1.089688
C7	H27	1.091330
C7	H28	1.091855
C8	C10	1.335617
C8	H29	1.086567
C10	C11	1.496956
C10	C12	1.497517
C11	H32	1.093014
C11	H30	1.088620
C11	H31	1.092921
C12	H35	1.092954
C12	H33	1.089732
C12	H34	1.092870
C13	H36	1.093278
C13	C14	1.511437
C13	C15	1.459357
C14	C16	1.498132
C14	C17	1.334314
C15	C19	1.200444
C16	H38	1.092774
C16	H37	1.091608
C16	H39	1.087513
C17	H40	1.087368
C17	C18	1.493960
C18	H42	1.090101
C18	C20	1.527208
C18	H41	1.093507
C19	H43	1.067383
C20	H44	1.090346
C20	H45	1.090921
C20	H46	1.090823

Solvation input


CPCM Dielectric	-0.02409629Eh
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	-851.99835341	Eh
Nuclear Repulsion	1561.20838434	Eh
Electronic Energy	-2413.20673774	Eh
One Electron Energy	-4256.20468334	Eh
Two Electron Energy	1842.99794560	Eh
Potential Energy	-1699.97886433	Eh
Kinetic Energy	847.98051092	Eh
Virial Ratio	2.00473813
Dispersion correction	-0.020982437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.86589	-5.79165	0.07424
y	10.74211	-10.82526	-0.08315
z	-4.34204	3.44598	-0.89606
μ [Debye]			2.29517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99835341	Eh
Final Single Point Energy	-852.01933584
CPCM Dielectric	-0.02409629	Eh
Nuclear Repulsion	1561.20838434	Eh
Dispersion correction	-0.020982437	Eh

Report data

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