Empenthrin-EZ_CONF78_gas

Title:	Empenthrin-EZ_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413238
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_CONF78_gas
O	-0.974821	-0.975307	-0.378244
O	-0.149103	0.261205	1.300531
C	1.904767	1.092636	-0.927037
C	2.526670	0.122870	0.032302
C	1.200630	-0.215143	-0.613425
C	1.379137	2.398143	-0.382197
C	2.466295	1.222839	-2.323023
C	3.723410	-0.674695	-0.293884
C	-0.015867	-0.260695	0.225234
C	4.810116	-0.828054	0.466305
C	5.010818	-0.188348	1.806846
C	5.951847	-1.687143	0.010018
C	-2.250562	-1.043091	0.277003
C	-3.104014	0.136527	-0.130730
C	-2.845425	-2.321200	-0.099012
C	-3.542183	0.160436	-1.562372
C	-3.370690	1.064603	0.787609
C	-4.176074	2.312521	0.632265
C	-3.365311	-3.363774	-0.382316
C	-5.345156	2.352531	1.613648
H	2.428413	0.417675	1.071101
H	1.219733	-0.947957	-1.412731
H	2.169241	3.150657	-0.413446
H	0.548308	2.767683	-0.986882
H	1.035015	2.320638	0.645856
H	3.332476	1.886858	-2.325357
H	2.783119	0.270996	-2.746935
H	1.718921	1.647473	-2.995451
H	3.705956	-1.194052	-1.247625
H	4.176349	0.431004	2.126418
H	5.173836	-0.947293	2.575900
H	5.903196	0.442409	1.799801
H	5.766046	-2.134632	-0.965682
H	6.877456	-1.109684	-0.056413
H	6.141098	-2.496991	0.719138
H	-2.107474	-1.031979	1.361157
H	-4.052778	1.083120	-1.826488
H	-2.687491	0.053528	-2.232493
H	-4.217844	-0.669023	-1.779291
H	-2.962850	0.914966	1.783848
H	-4.548117	2.426569	-0.386146
H	-3.525553	3.172759	0.818602
H	-3.819585	-4.292058	-0.632340
H	-5.905178	3.283062	1.520348
H	-6.033855	1.526574	1.436996
H	-4.998567	2.278894	2.645320

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	C13	1.435778
O1	C9	1.339570
O2	C9	1.202662
C3	C4	1.499180
C3	C7	1.510312
C3	C6	1.509134
C3	C5	1.518041
C4	H21	1.084282
C4	C5	1.513142
C4	C8	1.474684
C5	H22	1.084560
C5	C9	1.478272
C6	H25	1.086885
C6	H23	1.091567
C6	H24	1.092008
C7	H26	1.091419
C7	H27	1.089075
C7	H28	1.091348
C8	H29	1.086121
C8	C10	1.335042
C10	C11	1.498851
C10	C12	1.499927
C11	H31	1.092711
C11	H30	1.087227
C11	H32	1.092814
C12	H34	1.092989
C12	H35	1.092941
C12	H33	1.089385
C13	H36	1.093612
C13	C14	1.511994
C13	C15	1.459045
C14	C16	1.497385
C14	C17	1.332587
C15	C19	1.198959
C16	H38	1.091325
C16	H39	1.091592
C16	H37	1.087111
C17	C18	1.493343
C17	H40	1.086838
C18	H42	1.094490
C18	H41	1.090222
C18	C20	1.526914
C19	H43	1.063291
C20	H46	1.090822
C20	H44	1.090054
C20	H45	1.089824

Total SCF energy

	Value	Units
Total Energy	-851.99620354	Eh
Nuclear Repulsion	1529.85301509	Eh
Electronic Energy	-2381.84921863	Eh
One Electron Energy	-4192.62392380	Eh
Two Electron Energy	1810.77470516	Eh
Potential Energy	-1700.01818861	Eh
Kinetic Energy	848.02198507	Eh
Virial Ratio	2.00468646
Dispersion correction	-0.019539671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.44865	-7.36126	0.08739
y	11.94908	-11.76118	0.18790
z	-1.65241	1.15954	-0.49287
μ [Debye]			1.35900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99620354	Eh
Final Single Point Energy	-852.01574321
Nuclear Repulsion	1529.85301509	Eh
Dispersion correction	-0.019539671	Eh

Report data

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