Allethrin_RR_CONF5_gas

Title:	Allethrin_RR_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453486
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RR_CONF5_gas
O	-0.320543	-0.734186	0.094652
O	0.769395	-0.197073	-1.790824
O	-4.694394	-2.178574	0.526189
C	2.710650	1.108891	0.316084
C	3.310811	-0.126550	-0.282377
C	1.924488	-0.194430	0.301413
C	3.200129	1.561946	1.669284
C	2.318331	2.251339	-0.588587
C	4.422176	-0.865893	0.371533
C	0.764957	-0.368424	-0.599783
C	5.714982	-0.572797	0.227334
C	-1.548487	-0.946836	-0.605443
C	6.783124	-1.387010	0.891732
C	6.207316	0.569856	-0.607204
C	-2.330852	-2.078296	0.037958
C	-2.449214	0.256222	-0.492233
C	-3.684114	-0.066554	-0.055272
C	-3.732070	-1.524046	0.217330
C	-1.938137	1.592653	-0.890772
C	-4.798560	0.849865	0.113058
C	-6.016742	0.550471	0.571265
C	-7.108300	1.553799	0.720030
H	3.323477	-0.136464	-1.369197
H	1.819287	-0.671828	1.270056
H	4.102523	2.167159	1.562090
H	2.446103	2.173272	2.168007
H	3.446713	0.728729	2.325834
H	2.031457	1.926809	-1.585822
H	1.485628	2.816908	-0.164348
H	3.157698	2.941790	-0.691910
H	4.150692	-1.714279	0.993150
H	-1.333337	-1.149511	-1.658311
H	7.457172	-1.828714	0.153656
H	7.401481	-0.765954	1.544442
H	6.369300	-2.196438	1.491692
H	6.837776	1.237139	-0.014586
H	6.828413	0.209506	-1.431130
H	5.400225	1.163837	-1.031670
H	-1.921773	-2.324384	1.020465
H	-2.344134	-2.996794	-0.548509
H	-1.154405	1.925747	-0.206147
H	-2.712708	2.355446	-0.895746
H	-1.488460	1.553058	-1.883812
H	-4.604530	1.882519	-0.162005
H	-6.251206	-0.467110	0.854465
H	-7.446255	1.611827	1.756979
H	-6.796607	2.551267	0.410649
H	-7.980825	1.272500	0.126653

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	C10	1.339527
O1	C12	1.429405
O2	C10	1.203312
O3	C18	1.204105
C4	C7	1.508641
C4	C8	1.509149
C4	C5	1.498220
C4	C6	1.522140
C5	C9	1.486391
C5	H23	1.086939
C5	C6	1.505759
C6	H24	1.085009
C6	C10	1.478831
C7	H25	1.091828
C7	H27	1.089088
C7	H26	1.091329
C8	H29	1.092356
C8	H30	1.091758
C8	H28	1.087241
C9	H31	1.086218
C9	C11	1.333434
C11	C13	1.498431
C11	C14	1.498166
C12	C16	1.507141
C12	C15	1.518638
C12	H32	1.093571
C13	H35	1.089209
C13	H34	1.092752
C13	H33	1.092794
C14	H37	1.092917
C14	H36	1.092677
C14	H38	1.088293
C15	C18	1.517491
C15	H39	1.092348
C15	H40	1.089843
C16	C19	1.485288
C16	C17	1.349110
C17	C18	1.483541
C17	C20	1.452635
C19	H41	1.092657
C19	H43	1.090828
C19	H42	1.087124
C20	C21	1.335499
C20	H44	1.086131
C21	C22	1.490066
C21	H45	1.081964
C22	H47	1.089868
C22	H46	1.092174
C22	H48	1.092028

Total SCF energy

	Value	Units
Total Energy	-965.41426585	Eh
Nuclear Repulsion	1763.70464759	Eh
Electronic Energy	-2729.11891344	Eh
One Electron Energy	-4813.55146683	Eh
Two Electron Energy	2084.43255340	Eh
Potential Energy	-1926.45904320	Eh
Kinetic Energy	961.04477735	Eh
Virial Ratio	2.00454660
Dispersion correction	-0.022280064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.82541	-19.67684	1.14857
y	14.09601	-13.12845	0.96756
z	3.67548	-3.38498	0.29049
μ [Debye]			3.88802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41426585	Eh
Final Single Point Energy	-965.43654591
Nuclear Repulsion	1763.70464759	Eh
Dispersion correction	-0.022280064	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License