Empenthrin-EZ_CONF126_water

Title:	Empenthrin-EZ_CONF126_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459211
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF126_water
O	-0.979012	-0.668210	-0.313561
O	-0.081181	0.083376	1.600122
C	2.093292	1.222590	-0.364775
C	2.607202	-0.039525	0.255783
C	1.239347	-0.036160	-0.394019
C	1.741875	2.379197	0.537109
C	2.646335	1.659862	-1.698286
C	3.684855	-0.848790	-0.360391
C	0.024728	-0.180187	0.424749
C	4.916036	-1.011365	0.133271
C	5.409026	-0.369790	1.393159
C	5.922752	-1.872370	-0.567694
C	-2.277337	-0.847316	0.284678
C	-3.233933	0.163532	-0.301010
C	-2.681593	-2.222230	0.005572
C	-3.493281	0.049847	-1.771272
C	-3.779756	1.060989	0.522205
C	-4.773609	2.122829	0.179196
C	-3.041242	-3.345916	-0.216961
C	-6.172433	1.755377	0.669457
H	2.585444	-0.034278	1.341009
H	1.179380	-0.511966	-1.366627
H	2.604251	3.042086	0.622316
H	0.919553	2.965962	0.125915
H	1.470120	2.073830	1.544163
H	3.586303	2.196577	-1.560409
H	2.836614	0.824424	-2.370303
H	1.950972	2.336007	-2.197984
H	3.439874	-1.345657	-1.294968
H	6.293058	0.238291	1.186930
H	4.673717	0.272165	1.873479
H	5.720841	-1.125417	2.118023
H	6.807830	-1.294056	-0.844847
H	6.273262	-2.675434	0.085770
H	5.519098	-2.326715	-1.472216
H	-2.214323	-0.713374	1.366496
H	-2.563413	0.013283	-2.340661
H	-4.039511	-0.867350	-2.002125
H	-4.079094	0.881350	-2.155527
H	-3.515648	1.006000	1.575413
H	-4.801735	2.315609	-0.893648
H	-4.465087	3.057405	0.654611
H	-3.354927	-4.347179	-0.412892
H	-6.535759	0.853846	0.175352
H	-6.182441	1.572348	1.744778
H	-6.880547	2.558580	0.463745

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	1.338194
O1	C13	1.440700
O2	C9	1.209208
C3	C6	1.508187
C3	C7	1.508415
C3	C5	1.521358
C3	C4	1.497374
C4	H21	1.085457
C4	C8	1.481862
C4	C5	1.514358
C5	H22	1.084414
C5	C9	1.471878
C6	H23	1.091043
C6	H25	1.086857
C6	H24	1.090682
C7	H26	1.091152
C7	H27	1.088930
C7	H28	1.091054
C8	C10	1.336390
C8	H29	1.086428
C10	C11	1.497323
C10	C12	1.498719
C11	H32	1.092533
C11	H31	1.087885
C11	H30	1.092614
C12	H35	1.089737
C12	H33	1.092989
C12	H34	1.093062
C13	C14	1.509940
C13	H36	1.091898
C13	C15	1.460038
C14	C17	1.334554
C14	C16	1.497283
C15	C19	1.200641
C16	H38	1.092204
C16	H37	1.090961
C16	H39	1.087302
C17	H40	1.087209
C17	C18	1.494290
C18	H41	1.090390
C18	H42	1.092995
C18	C20	1.527117
C19	H43	1.067387
C20	H46	1.090357
C20	H45	1.090832
C20	H44	1.090369

Solvation input


CPCM Dielectric	-0.02444442Eh
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	-851.99855646	Eh
Nuclear Repulsion	1516.04151179	Eh
Electronic Energy	-2368.04006825	Eh
One Electron Energy	-4165.71328917	Eh
Two Electron Energy	1797.67322092	Eh
Potential Energy	-1699.98860008	Eh
Kinetic Energy	847.99004361	Eh
Virial Ratio	2.00472708
Dispersion correction	-0.019379976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.73683	-6.62942	0.10741
y	10.51287	-10.15463	0.35824
z	-3.87902	2.89305	-0.98598
μ [Debye]			2.68039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99855646	Eh
Final Single Point Energy	-852.01793644
CPCM Dielectric	-0.02444442	Eh
Nuclear Repulsion	1516.04151179	Eh
Dispersion correction	-0.019379976	Eh

Report data

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