Empenthrin-EZ_CONF44_water

Title:	Empenthrin-EZ_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419909
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_CONF44_water
O	-1.053581	-1.125299	-0.416734
O	-0.228657	-0.349669	1.512260
C	1.585956	1.232814	-0.561310
C	2.379587	0.176509	0.146946
C	1.062611	-0.194884	-0.501634
C	0.942791	2.315412	0.269121
C	2.016687	1.712177	-1.925708
C	3.629061	-0.392004	-0.397472
C	-0.101758	-0.546137	0.326281
C	4.773136	-0.568402	0.272094
C	4.988676	-0.196165	1.707353
C	5.965423	-1.187373	-0.393606
C	-2.273966	-1.466374	0.239572
C	-3.157352	-0.265012	0.533312
C	-2.964449	-2.400974	-0.644665
C	-4.097970	-0.495822	1.672966
C	-3.086653	0.838503	-0.208359
C	-3.910382	2.081297	-0.042943
C	-3.561981	-3.162865	-1.354597
C	-3.173839	3.324906	-0.524093
H	2.331638	0.249174	1.228053
H	1.121828	-0.733356	-1.441060
H	1.608300	3.179308	0.317105
H	0.003060	2.649011	-0.176979
H	0.740608	2.008311	1.293058
H	1.171067	2.155054	-2.455002
H	2.788035	2.479573	-1.835837
H	2.412633	0.913435	-2.551276
H	3.599053	-0.703047	-1.437876
H	5.902342	0.392990	1.813115
H	4.174612	0.380596	2.140952
H	5.128220	-1.089320	2.321924
H	6.293707	-2.080096	0.145175
H	5.762014	-1.472927	-1.425450
H	6.814657	-0.499247	-0.393337
H	-2.053856	-1.982893	1.180986
H	-4.776127	0.338591	1.834521
H	-4.709665	-1.384794	1.499382
H	-3.547418	-0.672218	2.600284
H	-2.376859	0.867266	-1.031474
H	-4.212660	2.213711	0.997535
H	-4.839470	1.976364	-0.613172
H	-4.086498	-3.836143	-1.995551
H	-2.249118	3.482619	0.033448
H	-2.913257	3.245181	-1.580798
H	-3.789759	4.216038	-0.402789

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	1.339204
O1	C13	1.427028
O2	C9	1.208821
C3	C4	1.499085
C3	C6	1.508408
C3	C7	1.508940
C3	C5	1.521766
C4	H21	1.084607
C4	C5	1.514270
C4	C8	1.476748
C5	H22	1.084426
C5	C9	1.471250
C6	H25	1.087950
C6	H23	1.091568
C6	H24	1.092423
C7	H27	1.091765
C7	H28	1.089081
C7	H26	1.091497
C8	H29	1.086319
C8	C10	1.337289
C10	C12	1.499276
C10	C11	1.498328
C11	H32	1.093113
C11	H31	1.087824
C11	H30	1.092280
C12	H35	1.093031
C12	H33	1.093165
C12	H34	1.089779
C13	C14	1.519844
C13	C15	1.460178
C13	H36	1.096130
C14	C17	1.331473
C14	C16	1.495609
C15	C19	1.200636
C16	H39	1.092768
C16	H38	1.092965
C16	H37	1.087310
C17	C18	1.500143
C17	H40	1.087269
C18	H41	1.091558
C18	C20	1.523340
C18	H42	1.095161
C19	H43	1.067353
C20	H45	1.091277
C20	H46	1.090041
C20	H44	1.091254

Solvation input


CPCM Dielectric	-0.02613282Eh
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	-851.99803278	Eh
Nuclear Repulsion	1551.35812987	Eh
Electronic Energy	-2403.35616265	Eh
One Electron Energy	-4236.35134697	Eh
Two Electron Energy	1832.99518432	Eh
Potential Energy	-1699.96978081	Eh
Kinetic Energy	847.97174803	Eh
Virial Ratio	2.00474814
Dispersion correction	-0.020646618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.45791	-9.35979	0.09812
y	15.04142	-14.71593	0.32549
z	-0.00623	-0.67919	-0.68543
μ [Debye]			1.94474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99803278	Eh
Final Single Point Energy	-852.0186794
CPCM Dielectric	-0.02613282	Eh
Nuclear Repulsion	1551.35812987	Eh
Dispersion correction	-0.020646618	Eh

Report data

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