Allethrin_RS_CONF90_gas

Title:	Allethrin_RS_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453685
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_RS_CONF90_gas
O	-0.334042	0.236487	0.465970
O	0.840527	-1.292401	-0.673747
O	-4.860199	0.126706	1.473617
C	3.107689	0.850311	-0.616363
C	3.331942	0.046189	0.625773
C	1.939622	0.600342	0.318032
C	3.181090	0.202883	-1.977577
C	3.633702	2.266899	-0.615148
C	3.642196	-1.394649	0.610689
C	0.801523	-0.272801	-0.034282
C	4.559882	-2.008306	1.363348
C	-1.555802	-0.475773	0.267013
C	5.443826	-1.344942	2.376701
C	4.778189	-3.487097	1.234652
C	-2.466479	-0.304729	1.475433
C	-2.339169	0.094788	-0.892154
C	-3.605672	0.365333	-0.548911
C	-3.811913	0.076105	0.884294
C	-1.703452	0.253672	-2.225835
C	-4.719142	0.910898	-1.381958
C	-4.812866	2.401161	-1.219570
C	-5.780450	3.024870	-0.563536
H	3.805694	0.598847	1.429183
H	1.648365	1.448716	0.926180
H	2.596502	0.773420	-2.701811
H	4.217239	0.200413	-2.319892
H	2.822017	-0.820607	-1.999253
H	3.068789	2.895637	-1.305940
H	3.576169	2.726615	0.372507
H	4.679306	2.286333	-0.927709
H	3.075410	-2.007844	-0.077626
H	-1.333748	-1.528961	0.075228
H	6.496244	-1.516386	2.136311
H	5.279904	-1.773515	3.368752
H	5.300434	-0.269419	2.455202
H	4.105786	-3.938977	0.506737
H	4.624341	-3.991938	2.191935
H	5.803820	-3.708917	0.927999
H	-2.116682	0.511334	2.111666
H	-2.543055	-1.194803	2.099621
H	-1.226154	-0.674014	-2.544115
H	-2.419940	0.555381	-2.987541
H	-0.918992	1.013153	-2.192593
H	-5.657081	0.446571	-1.071188
H	-4.568246	0.657706	-2.434403
H	-4.002005	2.977636	-1.654988
H	-5.790807	4.101274	-0.459612
H	-6.591071	2.480175	-0.096529

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	C12	1.428144
O1	C10	1.341318
O2	C10	1.204168
O3	C18	1.203647
C4	C6	1.516562
C4	C5	1.496597
C4	C8	1.511097
C4	C7	1.509124
C5	C6	1.529819
C5	H23	1.084131
C5	C9	1.473940
C6	H24	1.083703
C6	C10	1.477083
C7	H26	1.091233
C7	H25	1.091682
C7	H27	1.084866
C8	H29	1.090922
C8	H30	1.091494
C8	H28	1.091619
C9	H31	1.082142
C9	C11	1.336121
C11	C14	1.500348
C11	C13	1.499431
C12	C15	1.522783
C12	C16	1.510918
C12	H32	1.093295
C13	H35	1.087876
C13	H34	1.093028
C13	H33	1.093053
C14	H37	1.093126
C14	H38	1.093233
C14	H36	1.089120
C15	H40	1.089819
C15	C18	1.518115
C15	H39	1.092295
C16	C17	1.339791
C16	C19	1.485963
C17	C20	1.493795
C17	C18	1.476572
C19	H41	1.090741
C19	H43	1.092380
C19	H42	1.088384
C20	C21	1.502011
C20	H45	1.092939
C20	H44	1.091745
C21	C22	1.324995
C21	H46	1.086005
C22	H47	1.081459
C22	H48	1.082541

Total SCF energy

	Value	Units
Total Energy	-965.40378995	Eh
Nuclear Repulsion	1783.90455525	Eh
Electronic Energy	-2749.30834520	Eh
One Electron Energy	-4853.95088109	Eh
Two Electron Energy	2104.64253589	Eh
Potential Energy	-1926.43601571	Eh
Kinetic Energy	961.03222576	Eh
Virial Ratio	2.00454882
Dispersion correction	-0.022145981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.54947	-21.13835	1.41112
y	1.36131	-0.95047	0.41084
z	-4.29959	3.81388	-0.48571
μ [Debye]			3.93443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40378995	Eh
Final Single Point Energy	-965.42593593
Nuclear Repulsion	1783.90455525	Eh
Dispersion correction	-0.022145981	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License