Bioallethrin_CONF61_gas

Title:	Bioallethrin_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453915
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_CONF61_gas
O	-0.367277	0.030349	1.047624
O	0.550471	-1.908954	0.392684
O	-4.825784	1.210440	1.250997
C	3.041959	-0.824589	1.961540
C	3.212362	-0.598748	0.496436
C	1.937361	-0.130032	1.185456
C	3.786692	0.046594	2.945873
C	2.864967	-2.240054	2.456354
C	4.156190	0.381190	-0.079343
C	0.666987	-0.794025	0.832260
C	4.387239	0.566106	-1.381290
C	-1.686264	-0.416721	0.734393
C	3.684917	-0.178395	-2.476052
C	5.395678	1.570277	-1.853469
C	-2.687444	0.155560	1.729550
C	-2.126747	0.113616	-0.609052
C	-3.295567	0.763772	-0.530279
C	-3.768609	0.780238	0.865992
C	-1.317646	-0.147912	-1.826197
C	-4.101936	1.358533	-1.642039
C	-4.920308	0.312735	-2.339732
C	-4.839759	0.029937	-3.632574
H	3.057639	-1.493746	-0.097014
H	1.850899	0.935459	1.364191
H	3.297500	0.018103	3.920637
H	4.809633	-0.310674	3.078564
H	3.835439	1.091538	2.640964
H	2.300657	-2.257310	3.390795
H	2.350928	-2.877926	1.742364
H	3.843059	-2.681432	2.655832
H	4.715147	0.994001	0.620769
H	-1.706878	-1.509648	0.722260
H	3.220828	0.521969	-3.174978
H	2.904210	-0.846562	-2.118657
H	4.393438	-0.771231	-3.060172
H	4.925131	2.339991	-2.470773
H	6.159333	1.097366	-2.476375
H	5.900942	2.066586	-1.025791
H	-2.228034	0.930885	2.346278
H	-3.106485	-0.590144	2.405259
H	-1.100953	-1.212773	-1.922689
H	-1.823798	0.180946	-2.730890
H	-0.354105	0.364018	-1.770774
H	-3.454205	1.867357	-2.359276
H	-4.767355	2.116548	-1.219833
H	-5.615301	-0.237270	-1.712796
H	-5.453208	-0.736991	-4.085038
H	-4.162018	0.559965	-4.291729

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	1.427484
O1	C10	1.340028
O2	C10	1.204105
O3	C18	1.204542
C4	C6	1.518174
C4	C8	1.509870
C4	C5	1.492170
C4	C7	1.510794
C5	C6	1.523178
C5	H23	1.084962
C5	C9	1.477366
C6	H24	1.083833
C6	C10	1.476308
C7	H27	1.089612
C7	H25	1.091002
C7	H26	1.091630
C8	H29	1.086692
C8	H28	1.091753
C8	H30	1.091453
C9	H31	1.085416
C9	C11	1.335157
C11	C14	1.499420
C11	C13	1.498680
C12	C15	1.523222
C12	H32	1.093189
C12	C16	1.510009
C13	H35	1.093002
C13	H34	1.087971
C13	H33	1.092880
C14	H38	1.089342
C14	H36	1.093132
C14	H37	1.093081
C15	C18	1.518181
C15	H39	1.092035
C15	H40	1.090070
C16	C19	1.484750
C16	C17	1.339794
C17	C20	1.496657
C17	C18	1.474318
C19	H41	1.090961
C19	H43	1.092500
C19	H42	1.087569
C20	H45	1.093447
C20	H44	1.092193
C20	C21	1.500067
C21	H46	1.085619
C21	C22	1.325859
C22	H47	1.081306
C22	H48	1.083858

Total SCF energy

	Value	Units
Total Energy	-965.40636306	Eh
Nuclear Repulsion	1787.56778020	Eh
Electronic Energy	-2752.97414326	Eh
One Electron Energy	-4861.06688017	Eh
Two Electron Energy	2108.09273691	Eh
Potential Energy	-1926.44410563	Eh
Kinetic Energy	961.03774257	Eh
Virial Ratio	2.00454573
Dispersion correction	-0.022291017	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.05607	-20.60020	1.45587
y	-0.24992	0.32422	0.07430
z	-8.61976	8.17657	-0.44319
μ [Debye]			3.87281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40636306	Eh
Final Single Point Energy	-965.42865408
Nuclear Repulsion	1787.5677802	Eh
Dispersion correction	-0.022291017	Eh

Report data

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