Empenthrin-EZ_CONF22_gas

Title:	Empenthrin-EZ_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413265
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_CONF22_gas
O	-0.873021	-1.050655	-0.353996
O	-0.134430	-0.114034	1.541898
C	1.571494	1.528115	-0.559107
C	2.423497	0.561315	0.192694
C	1.150895	0.070113	-0.468417
C	0.827118	2.587941	0.216211
C	1.999451	1.991299	-1.931236
C	3.748137	0.104258	-0.289687
C	0.012674	-0.349683	0.371882
C	4.437559	-0.917188	0.221739
C	3.935789	-1.775880	1.342764
C	5.793348	-1.280224	-0.303484
C	-2.066718	-1.434371	0.316359
C	-3.058803	-0.291033	0.467895
C	-2.659797	-2.527655	-0.446844
C	-3.957591	-0.456584	1.651531
C	-3.082691	0.705806	-0.412072
C	-3.969522	1.910066	-0.406172
C	-3.184342	-3.425978	-1.043187
C	-3.166636	3.199790	-0.250439
H	2.331106	0.645306	1.271720
H	1.266231	-0.496478	-1.385242
H	-0.089064	2.880084	-0.300428
H	0.555665	2.266397	1.218819
H	1.451316	3.478454	0.310273
H	2.700952	2.824738	-1.857385
H	2.477565	1.204493	-2.514191
H	1.135360	2.337594	-2.500464
H	4.196202	0.662217	-1.106124
H	2.938565	-1.501647	1.681214
H	3.903205	-2.824750	1.037154
H	4.609482	-1.725682	2.202120
H	5.814492	-2.313405	-0.658983
H	6.100771	-0.635702	-1.126200
H	6.551205	-1.205612	0.480587
H	-1.817850	-1.807715	1.316888
H	-3.375890	-0.419904	2.575725
H	-4.728306	0.307606	1.711058
H	-4.460851	-1.426229	1.626283
H	-2.366212	0.682904	-1.228907
H	-4.721542	1.852198	0.381183
H	-4.521799	1.945666	-1.350309
H	-3.646523	-4.216713	-1.582911
H	-2.430694	3.305619	-1.049318
H	-3.814442	4.075945	-0.283274
H	-2.628087	3.212121	0.697032

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	1.342653
O1	C13	1.421804
O2	C9	1.202542
C3	C6	1.509452
C3	C4	1.491917
C3	C7	1.510107
C3	C5	1.520164
C4	C8	1.481980
C4	H21	1.086226
C4	C5	1.515870
C5	H22	1.083926
C5	C9	1.475764
C6	H24	1.087336
C6	H25	1.091551
C6	H23	1.091629
C7	H27	1.089722
C7	H28	1.091143
C7	H26	1.091869
C8	H29	1.085656
C8	C10	1.334246
C10	C11	1.498607
C10	C12	1.498605
C11	H32	1.093103
C11	H30	1.088213
C11	H31	1.092972
C12	H34	1.089394
C12	H33	1.092836
C12	H35	1.093015
C13	C15	1.459278
C13	C14	1.521321
C13	H36	1.096531
C14	C16	1.495400
C14	C17	1.329887
C15	C19	1.199065
C16	H37	1.092637
C16	H39	1.092758
C16	H38	1.086983
C17	H40	1.086778
C17	C18	1.495576
C18	H42	1.094382
C18	H41	1.090326
C18	C20	1.527176
C19	H43	1.063097
C20	H45	1.090128
C20	H46	1.089903
C20	H44	1.091338

Total SCF energy

	Value	Units
Total Energy	-851.99322445	Eh
Nuclear Repulsion	1567.08727928	Eh
Electronic Energy	-2419.08050373	Eh
One Electron Energy	-4267.02906516	Eh
Two Electron Energy	1847.94856142	Eh
Potential Energy	-1700.00459765	Eh
Kinetic Energy	848.01137319	Eh
Virial Ratio	2.00469552
Dispersion correction	-0.021359042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.91857	-6.89417	0.02440
y	12.54853	-12.41532	0.13321
z	-0.62058	0.21027	-0.41032
μ [Debye]			1.09829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99322445	Eh
Final Single Point Energy	-852.01458349
Nuclear Repulsion	1567.08727928	Eh
Dispersion correction	-0.021359042	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License