Empenthrin-EZ_CONF307_water

Title:	Empenthrin-EZ_CONF307_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419929
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_CONF307_water
O	-0.816334	-0.109198	0.099799
O	0.252319	-0.591702	2.011638
C	2.231372	1.591426	0.800826
C	2.818150	0.222819	0.757603
C	1.427413	0.443299	0.201590
C	1.840006	2.179823	2.133003
C	2.704870	2.624504	-0.192155
C	3.938107	-0.132529	-0.152291
C	0.264349	-0.137708	0.890617
C	4.060506	-1.292783	-0.802219
C	3.053818	-2.398178	-0.715693
C	5.237220	-1.572661	-1.686076
C	-2.054255	-0.672911	0.580521
C	-3.156090	0.304414	0.241045
C	-2.188236	-2.006312	0.005592
C	-3.112881	1.544855	1.081698
C	-4.067704	0.031567	-0.692202
C	-5.220173	0.885531	-1.111177
C	-2.272856	-3.112505	-0.453525
C	-5.091040	1.335308	-2.563949
H	2.826598	-0.287421	1.718177
H	1.337418	0.472258	-0.878363
H	2.669279	2.767532	2.529905
H	0.984164	2.849195	2.030808
H	1.593093	1.426532	2.878040
H	2.935528	2.192544	-1.165747
H	1.941307	3.389775	-0.341416
H	3.604256	3.123936	0.173058
H	4.724581	0.608926	-0.265750
H	3.540275	-3.336323	-0.437643
H	2.261576	-2.208042	0.005922
H	2.586961	-2.572462	-1.688912
H	4.914623	-1.794477	-2.706563
H	5.930856	-0.733163	-1.725970
H	5.787028	-2.451203	-1.339604
H	-2.009424	-0.772512	1.669449
H	-2.103215	1.953862	1.139607
H	-3.758480	2.333230	0.703592
H	-3.420574	1.326497	2.106753
H	-3.988400	-0.910209	-1.228623
H	-5.334284	1.755180	-0.464102
H	-6.138215	0.300421	-1.004067
H	-2.343638	-4.092257	-0.870715
H	-5.004984	0.482323	-3.238617
H	-5.963500	1.912720	-2.870896
H	-4.209214	1.960989	-2.705789

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	1.339433
O1	C13	1.442676
O2	C9	1.209522
C3	C4	1.489719
C3	C5	1.524346
C3	C6	1.508003
C3	C7	1.509126
C4	C5	1.513906
C4	H21	1.087713
C4	C8	1.486097
C5	H22	1.084083
C5	C9	1.471409
C6	H25	1.087885
C6	H23	1.091158
C6	H24	1.091315
C7	H26	1.089805
C7	H27	1.091305
C7	H28	1.091654
C8	C10	1.335506
C8	H29	1.086816
C10	C11	1.497600
C10	C12	1.498062
C11	H30	1.092734
C11	H31	1.088360
C11	H32	1.093383
C12	H34	1.089715
C12	H35	1.092780
C12	H33	1.093007
C13	C14	1.511439
C13	C15	1.458236
C13	H36	1.094392
C14	C16	1.499086
C14	C17	1.332830
C15	C19	1.200671
C16	H37	1.090901
C16	H38	1.086875
C16	H39	1.092288
C17	H40	1.086728
C17	C18	1.494316
C18	H41	1.089962
C18	C20	1.526277
C18	H42	1.093905
C19	H43	1.067226
C20	H46	1.090510
C20	H44	1.090947
C20	H45	1.090325

Solvation input


CPCM Dielectric	-0.02424512Eh
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	-851.99757927	Eh
Nuclear Repulsion	1541.54670616	Eh
Electronic Energy	-2393.54428543	Eh
One Electron Energy	-4216.67585053	Eh
Two Electron Energy	1823.13156509	Eh
Potential Energy	-1699.97735583	Eh
Kinetic Energy	847.97977655	Eh
Virial Ratio	2.00473809
Dispersion correction	-0.020269468	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.20764	-3.39848	-0.19084
y	9.38915	-8.75908	0.63008
z	-7.95142	6.95626	-0.99516
μ [Debye]			3.03290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99757927	Eh
Final Single Point Energy	-852.01784874
CPCM Dielectric	-0.02424512	Eh
Nuclear Repulsion	1541.54670616	Eh
Dispersion correction	-0.020269468	Eh

Report data

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