Empenthrin-EZ_CONF66_water

Title:	Empenthrin-EZ_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419892
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_CONF66_water
O	-0.787547	-0.926112	-0.263261
O	-0.028358	-0.072576	1.660982
C	1.716134	1.601445	-0.389857
C	2.552619	0.588618	0.311561
C	1.259363	0.147274	-0.347525
C	0.998240	2.649211	0.424865
C	2.133552	2.096285	-1.753272
C	3.853912	0.110619	-0.220982
C	0.119010	-0.271977	0.477404
C	4.427659	-1.049751	0.108167
C	3.805438	-2.041350	1.041819
C	5.760997	-1.446732	-0.446649
C	-1.996381	-1.319442	0.381781
C	-2.972444	-0.172189	0.588848
C	-2.592673	-2.353079	-0.460697
C	-4.012982	-0.482939	1.618238
C	-2.870529	0.954487	-0.113661
C	-3.761503	2.153317	-0.039880
C	-3.111750	-3.210484	-1.121523
C	-4.561192	2.335858	-1.327197
H	2.487868	0.631070	1.395796
H	1.352291	-0.381852	-1.288873
H	0.797971	2.335842	1.447214
H	1.611571	3.550612	0.477886
H	0.048213	2.925185	-0.037824
H	2.587723	1.316590	-2.364103
H	1.268678	2.478513	-2.298070
H	2.852931	2.912616	-1.663160
H	4.377555	0.768574	-0.908390
H	4.433087	-2.185630	1.924432
H	2.812893	-1.751417	1.382231
H	3.722539	-3.019623	0.562935
H	6.168839	-0.691146	-1.117886
H	6.484978	-1.613255	0.355036
H	5.689757	-2.387605	-0.998159
H	-1.767811	-1.767371	1.355984
H	-4.776671	0.287100	1.693799
H	-4.520078	-1.424110	1.392886
H	-3.556261	-0.602631	2.603708
H	-2.074818	1.040853	-0.848700
H	-3.138458	3.038642	0.117243
H	-4.441594	2.101789	0.810499
H	-3.567155	-3.970084	-1.717234
H	-3.905048	2.413241	-2.195363
H	-5.234362	1.494222	-1.494266
H	-5.164434	3.243404	-1.287097

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	1.341016
O1	C13	1.425506
O2	C9	1.209270
C3	C5	1.524810
C3	C6	1.508959
C3	C4	1.489132
C3	C7	1.509306
C4	C5	1.517132
C4	H21	1.086996
C4	C8	1.485075
C5	H22	1.083857
C5	C9	1.468565
C6	H23	1.087890
C6	H24	1.091563
C6	H25	1.092151
C7	H26	1.089638
C7	H27	1.091288
C7	H28	1.091798
C8	C10	1.335658
C8	H29	1.086111
C10	C11	1.497376
C10	C12	1.497733
C11	H30	1.092596
C11	H31	1.088617
C11	H32	1.092346
C12	H35	1.092923
C12	H33	1.089864
C12	H34	1.092967
C13	C15	1.460732
C13	C14	1.520449
C13	H36	1.096338
C14	C16	1.496305
C14	C17	1.331655
C15	C19	1.200531
C16	H39	1.092736
C16	H38	1.092581
C16	H37	1.087148
C17	C18	1.495484
C17	H40	1.086691
C18	H41	1.093926
C18	H42	1.090102
C18	C20	1.526437
C19	H43	1.067360
C20	H44	1.090974
C20	H46	1.090481
C20	H45	1.090606

Solvation input


CPCM Dielectric	-0.02512440Eh
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	-851.99750717	Eh
Nuclear Repulsion	1559.80835658	Eh
Electronic Energy	-2411.80586376	Eh
One Electron Energy	-4253.24172680	Eh
Two Electron Energy	1841.43586304	Eh
Potential Energy	-1699.97613082	Eh
Kinetic Energy	847.97862365	Eh
Virial Ratio	2.00473937
Dispersion correction	-0.020966829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.21137	-4.13188	0.07948
y	10.21366	-10.09775	0.11591
z	-2.90391	2.14428	-0.75962
μ [Debye]			1.96358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99750717	Eh
Final Single Point Energy	-852.018474
CPCM Dielectric	-0.0251244	Eh
Nuclear Repulsion	1559.80835658	Eh
Dispersion correction	-0.020966829	Eh

Report data

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