Bioallethrin_CONF429_gas

Title:	Bioallethrin_CONF429_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453902
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_CONF429_gas
O	-0.311472	-0.129001	0.966096
O	0.156422	0.774274	2.953608
O	-4.197027	2.110413	-0.159664
C	2.675088	-1.042844	1.136987
C	2.430899	0.016781	0.103142
C	1.958149	0.241211	1.515778
C	4.067965	-1.201461	1.695990
C	1.926426	-2.349780	1.043574
C	3.518406	0.866933	-0.448743
C	0.530758	0.323195	1.904485
C	4.354284	0.496081	-1.419230
C	-1.708174	-0.037721	1.251030
C	4.314157	-0.857487	-2.060521
C	5.398888	1.428500	-1.952669
C	-2.270816	1.375698	1.131556
C	-2.434222	-0.839141	0.201350
C	-3.391910	-0.125552	-0.403001
C	-3.408153	1.250561	0.134500
C	-2.075214	-2.261140	-0.038545
C	-4.324928	-0.529210	-1.496582
C	-3.726622	-0.192402	-2.832807
C	-4.142085	0.792371	-3.615817
H	1.638558	-0.221147	-0.601144
H	2.556509	0.915241	2.120061
H	4.034719	-1.659370	2.686014
H	4.667517	-1.846176	1.050000
H	4.592939	-0.251361	1.781849
H	1.765436	-2.780643	2.033694
H	0.957887	-2.251784	0.559668
H	2.510742	-3.069401	0.466372
H	3.611874	1.869207	-0.040646
H	-1.898422	-0.457075	2.244580
H	4.100422	-0.774757	-3.129250
H	3.564991	-1.512676	-1.619756
H	5.284132	-1.353941	-1.977475
H	5.256825	1.606408	-3.021526
H	6.399481	1.004098	-1.838757
H	5.383230	2.393708	-1.448368
H	-1.527357	2.072016	0.737623
H	-2.617306	1.784096	2.080057
H	-2.813520	-2.771892	-0.654190
H	-1.111996	-2.337941	-0.546587
H	-1.979528	-2.806898	0.902096
H	-5.273040	-0.003037	-1.371883
H	-4.539313	-1.599676	-1.442450
H	-2.873740	-0.792965	-3.134846
H	-3.658477	1.006631	-4.559113
H	-4.971073	1.429553	-3.335116

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	1.428389
O1	C10	1.339555
O2	C10	1.201773
O3	C18	1.203412
C4	C8	1.509073
C4	C7	1.509222
C4	C6	1.518645
C4	C5	1.500423
C5	H23	1.086477
C5	C6	1.506453
C5	C9	1.486609
C6	H24	1.085131
C6	C10	1.481641
C7	H27	1.088880
C7	H25	1.091299
C7	H26	1.091981
C8	H29	1.087123
C8	H28	1.091741
C8	H30	1.091990
C9	H31	1.086201
C9	C11	1.333442
C11	C14	1.498386
C11	C13	1.498336
C12	C15	1.525973
C12	H32	1.095077
C12	C16	1.507066
C13	H33	1.093027
C13	H35	1.092801
C13	H34	1.088483
C14	H38	1.089124
C14	H37	1.092831
C14	H36	1.092835
C15	C18	1.517668
C15	H39	1.092142
C15	H40	1.089265
C16	C17	1.338512
C16	C19	1.486108
C17	C20	1.493111
C17	C18	1.477450
C19	H43	1.091702
C19	H42	1.091693
C19	H41	1.088569
C20	C21	1.502301
C20	H45	1.093064
C20	H44	1.091478
C21	H46	1.085961
C21	C22	1.324950
C22	H47	1.081476
C22	H48	1.082596

Total SCF energy

	Value	Units
Total Energy	-965.40217119	Eh
Nuclear Repulsion	1813.20084819	Eh
Electronic Energy	-2778.60301938	Eh
One Electron Energy	-4912.27221913	Eh
Two Electron Energy	2133.66919975	Eh
Potential Energy	-1926.45081507	Eh
Kinetic Energy	961.04864387	Eh
Virial Ratio	2.00452998
Dispersion correction	-0.023914991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.73522	-20.50811	1.22711
y	-11.58607	10.01523	-1.57084
z	-11.10938	10.46590	-0.64348
μ [Debye]			5.32407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40217119	Eh
Final Single Point Energy	-965.42608618
Nuclear Repulsion	1813.20084819	Eh
Dispersion correction	-0.023914991	Eh

Report data

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