Bioallethrin_CONF86_water

Title:	Bioallethrin_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454095
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_CONF86_water
O	-0.412779	0.080242	1.000041
O	0.439632	-1.978894	1.240076
O	-4.732453	1.582710	0.790356
C	3.045585	-0.381402	1.981614
C	3.122379	-0.848451	0.570615
C	1.891823	-0.087922	1.030377
C	3.848364	0.828936	2.394143
C	2.892671	-1.395253	3.087842
C	4.045276	-0.232829	-0.418664
C	0.599768	-0.785857	1.107794
C	3.740496	0.033540	-1.691438
C	-1.763621	-0.396179	1.023596
C	2.397193	-0.245247	-2.294433
C	4.736915	0.657767	-2.619900
C	-2.665343	0.654594	1.654991
C	-2.284850	-0.562319	-0.383412
C	-3.410268	0.141463	-0.584500
C	-3.745939	0.890592	0.628893
C	-1.589828	-1.429560	-1.363891
C	-4.216797	0.237847	-1.833164
C	-3.679218	1.216817	-2.837999
C	-2.537605	1.889723	-2.755685
H	2.949842	-1.915088	0.443470
H	1.822641	0.944724	0.708381
H	4.867295	0.540369	2.659186
H	3.908928	1.579450	1.606259
H	3.402116	1.303217	3.269898
H	3.877706	-1.654331	3.480005
H	2.308720	-0.989172	3.915836
H	2.421684	-2.319404	2.762278
H	5.047468	-0.001996	-0.067197
H	-1.816345	-1.344856	1.561388
H	1.766801	-0.874386	-1.668579
H	2.507016	-0.740720	-3.261755
H	1.857773	0.686769	-2.485560
H	5.683725	0.872401	-2.124825
H	4.350698	1.593424	-3.032528
H	4.939580	0.005994	-3.473242
H	-2.129645	1.589393	1.833993
H	-3.092157	0.336471	2.606274
H	-2.135654	-1.500282	-2.303130
H	-0.592107	-1.041902	-1.589766
H	-1.454567	-2.436708	-0.963256
H	-5.244529	0.519238	-1.586916
H	-4.295850	-0.741950	-2.313660
H	-4.308700	1.356568	-3.711804
H	-2.241173	2.573072	-3.541241
H	-1.863831	1.801893	-1.911401

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	1.336783
O1	C12	1.432587
O2	C10	1.210983
O3	C18	1.215857
C4	C6	1.523860
C4	C8	1.508316
C4	C5	1.488271
C4	C7	1.509819
C5	C6	1.517911
C5	H23	1.087957
C5	C9	1.486406
C6	H24	1.083894
C6	C10	1.470548
C7	H26	1.089817
C7	H25	1.091668
C7	H27	1.091342
C8	H28	1.091424
C8	H29	1.091547
C8	H30	1.087141
C9	H31	1.086831
C9	C11	1.335589
C11	C14	1.498183
C11	C13	1.498595
C12	C16	1.509620
C12	H32	1.091782
C12	C15	1.521804
C13	H33	1.088533
C13	H34	1.092367
C13	H35	1.093690
C14	H36	1.089778
C14	H38	1.092737
C14	H37	1.093105
C15	H40	1.090097
C15	H39	1.092183
C15	C18	1.508728
C16	C19	1.482060
C16	C17	1.342502
C17	C20	1.489611
C17	C18	1.464989
C19	H42	1.093959
C19	H43	1.092315
C19	H41	1.088622
C20	H44	1.093642
C20	C21	1.502354
C20	H45	1.094133
C21	C22	1.327727
C21	H46	1.085962
C22	H47	1.082560
C22	H48	1.083744

Solvation input


CPCM Dielectric	-0.03481586Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.41719607	Eh
Nuclear Repulsion	1833.81508415	Eh
Electronic Energy	-2799.23228022	Eh
One Electron Energy	-4953.63313576	Eh
Two Electron Energy	2154.40085554	Eh
Potential Energy	-1926.40698592	Eh
Kinetic Energy	960.98978986	Eh
Virial Ratio	2.00460713
Dispersion correction	-0.024386049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.02557	-19.27270	1.75287
y	0.34483	-0.74393	-0.39911
z	-8.53853	7.72624	-0.81229
μ [Debye]			5.01427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41719607	Eh
Final Single Point Energy	-965.44158212
CPCM Dielectric	-0.03481586	Eh
Nuclear Repulsion	1833.81508415	Eh
Dispersion correction	-0.024386049	Eh

Report data

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