Empenthrin-EZ_CONF399_water

Title:	Empenthrin-EZ_CONF399_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459265
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_CONF399_water
O	-0.694469	-0.694543	0.566120
O	-0.712671	0.907436	2.122003
C	2.165409	-1.280030	1.442130
C	2.178438	-0.401934	0.229090
C	1.368539	0.013387	1.452986
C	1.485175	-2.625757	1.358228
C	3.364743	-1.302933	2.360574
C	3.339883	0.413259	-0.172036
C	-0.099040	0.124566	1.430213
C	3.714195	0.634560	-1.435990
C	2.977633	0.065384	-2.620815
C	4.910883	1.478015	-1.751808
C	-2.117027	-0.586702	0.393694
C	-2.447469	0.532084	-0.566378
C	-2.555411	-1.881445	-0.120210
C	-1.727018	0.495996	-1.880430
C	-3.331358	1.454315	-0.184277
C	-3.836067	2.611273	-0.982482
C	-2.958200	-2.929201	-0.546232
C	-5.324094	2.470161	-1.293291
H	1.580336	-0.779032	-0.593445
H	1.810669	0.799940	2.054350
H	0.740055	-2.689455	0.569793
H	2.234845	-3.392301	1.154499
H	1.005381	-2.883301	2.304341
H	3.079880	-1.684909	3.342459
H	4.136312	-1.963518	1.960652
H	3.810465	-0.320636	2.509732
H	3.919662	0.867926	0.625321
H	1.943902	0.415230	-2.666031
H	3.455616	0.353138	-3.556651
H	2.943861	-1.025212	-2.598282
H	5.652220	0.908906	-2.318778
H	4.634583	2.330123	-2.378439
H	5.394676	1.861659	-0.853754
H	-2.603004	-0.414366	1.357990
H	-1.643888	-0.523680	-2.260627
H	-2.231662	1.085707	-2.642397
H	-0.709161	0.883910	-1.790543
H	-3.766761	1.357357	0.807639
H	-3.274213	2.733118	-1.908714
H	-3.680494	3.527082	-0.405062
H	-3.315227	-3.867032	-0.910210
H	-5.693689	3.341878	-1.833939
H	-5.515686	1.589676	-1.907515
H	-5.913300	2.372523	-0.380325

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	1.331214
O1	C13	1.437022
O2	C9	1.211611
C3	C7	1.510783
C3	C5	1.519226
C3	C4	1.497561
C3	C6	1.510212
C4	H21	1.084662
C4	C5	1.525237
C4	C8	1.474583
C5	H22	1.084335
C5	C9	1.471960
C6	H25	1.091632
C6	H24	1.091375
C6	H23	1.086688
C7	H28	1.088955
C7	H27	1.091618
C7	H26	1.091399
C8	C10	1.336661
C8	H29	1.085654
C10	C11	1.506750
C10	C12	1.497738
C11	H30	1.092262
C11	H31	1.089522
C11	H32	1.091351
C12	H34	1.093205
C12	H33	1.093124
C12	H35	1.089835
C13	C15	1.460355
C13	H36	1.093499
C13	C14	1.510832
C14	C16	1.499028
C14	C17	1.333331
C15	C19	1.200636
C16	H39	1.092973
C16	H37	1.091421
C16	H38	1.087666
C17	C18	1.493457
C17	H40	1.087600
C18	H42	1.093765
C18	C20	1.526676
C18	H41	1.090152
C19	H43	1.067462
C20	H44	1.090317
C20	H45	1.090519
C20	H46	1.090965

Solvation input


CPCM Dielectric	-0.02684556Eh
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	-851.99609242	Eh
Nuclear Repulsion	1560.14090900	Eh
Electronic Energy	-2412.13700142	Eh
One Electron Energy	-4253.68454662	Eh
Two Electron Energy	1841.54754521	Eh
Potential Energy	-1699.97772821	Eh
Kinetic Energy	847.98163580	Eh
Virial Ratio	2.00473413
Dispersion correction	-0.020960988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.58090	-7.07552	0.50538
y	4.60885	-5.16498	-0.55612
z	-11.15304	9.94910	-1.20394
μ [Debye]			3.60733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99609242	Eh
Final Single Point Energy	-852.0170534
CPCM Dielectric	-0.02684556	Eh
Nuclear Repulsion	1560.140909	Eh
Dispersion correction	-0.020960988	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License