Empenthrin-EZ_CONF263_water

Title:	Empenthrin-EZ_CONF263_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459242
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_CONF263_water
O	-0.946312	-0.087395	-0.203291
O	0.135572	-0.662553	1.674481
C	2.202719	1.419101	0.451737
C	2.717679	0.014191	0.368126
C	1.326657	0.331566	-0.149114
C	1.891680	1.984658	1.815251
C	2.700047	2.465006	-0.516629
C	3.767926	-0.398943	-0.581254
C	0.147900	-0.193544	0.560099
C	4.765524	-1.257073	-0.341083
C	4.994725	-1.966759	0.957932
C	5.777355	-1.570250	-1.402873
C	-2.207145	-0.572857	0.302237
C	-3.248191	0.472504	-0.026843
C	-2.435149	-1.898914	-0.259516
C	-3.080979	1.729242	0.771874
C	-4.201108	0.245954	-0.930945
C	-5.310811	1.160496	-1.335919
C	-2.603566	-3.001836	-0.703013
C	-6.675154	0.567362	-0.992189
H	2.719117	-0.502574	1.321631
H	1.211280	0.391928	-1.225634
H	1.067620	2.699219	1.764906
H	1.635739	1.223568	2.549227
H	2.764917	2.518920	2.194056
H	3.656992	2.870794	-0.182953
H	2.833613	2.081885	-1.527179
H	1.992374	3.294052	-0.572610
H	3.717963	0.045940	-1.570699
H	4.196681	-1.829706	1.683917
H	5.111167	-3.039976	0.792465
H	5.923805	-1.626964	1.422132
H	5.769416	-2.635025	-1.649986
H	5.600544	-1.009754	-2.320631
H	6.789321	-1.342926	-1.057689
H	-2.149640	-0.669563	1.390791
H	-3.115911	1.511158	1.842062
H	-2.115179	2.202245	0.580472
H	-3.850866	2.466797	0.559576
H	-4.214722	-0.719558	-1.429948
H	-5.255577	1.314029	-2.417733
H	-5.212307	2.146091	-0.880825
H	-2.747559	-3.983241	-1.096768
H	-6.786216	0.433093	0.084400
H	-7.480509	1.218666	-1.332646
H	-6.815301	-0.406339	-1.464072

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	1.338406
O1	C13	1.442544
O2	C9	1.209119
C3	C4	1.498648
C3	C5	1.520276
C3	C6	1.508566
C3	C7	1.509631
C4	C5	1.517632
C4	H21	1.084537
C4	C8	1.474795
C5	H22	1.084367
C5	C9	1.472478
C6	H24	1.087881
C6	H25	1.091546
C6	H23	1.091882
C7	H27	1.088960
C7	H28	1.091445
C7	H26	1.091672
C8	C10	1.337636
C8	H29	1.086010
C10	C11	1.497874
C10	C12	1.499760
C11	H32	1.092763
C11	H31	1.092123
C11	H30	1.087526
C12	H33	1.093103
C12	H35	1.093116
C12	H34	1.089815
C13	C15	1.458074
C13	H36	1.094353
C13	C14	1.511572
C14	C16	1.498432
C14	C17	1.332958
C15	C19	1.200621
C16	H38	1.092308
C16	H39	1.087099
C16	H37	1.092741
C17	H40	1.086924
C17	C18	1.493932
C18	H42	1.090051
C18	H41	1.094050
C18	C20	1.526889
C19	H43	1.067208
C20	H44	1.090599
C20	H45	1.090277
C20	H46	1.091058

Solvation input


CPCM Dielectric	-0.02565917Eh
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	-851.99928846	Eh
Nuclear Repulsion	1513.69883525	Eh
Electronic Energy	-2365.69812372	Eh
One Electron Energy	-4160.98390207	Eh
Two Electron Energy	1795.28577836	Eh
Potential Energy	-1699.97482078	Eh
Kinetic Energy	847.97553232	Eh
Virial Ratio	2.00474513
Dispersion correction	-0.019119001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.02745	-5.04747	-0.02002
y	8.90085	-8.10591	0.79495
z	-2.08044	1.29850	-0.78194
μ [Debye]			2.83472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99928846	Eh
Final Single Point Energy	-852.01840746
CPCM Dielectric	-0.02565917	Eh
Nuclear Repulsion	1513.69883525	Eh
Dispersion correction	-0.019119001	Eh

Report data

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