Bioallethrin_S_CONF196_water

Title:	Bioallethrin_S_CONF196_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454254
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_S_CONF196_water
O	-0.371421	0.016938	-1.006848
O	0.537000	1.850316	-0.091916
O	-4.890811	-1.027967	-1.243591
C	3.014469	1.016465	-1.849448
C	3.215760	0.619532	-0.426967
C	1.930929	0.215273	-1.143872
C	2.805672	2.476163	-2.170536
C	3.747660	0.278661	-2.943938
C	4.175472	-0.413738	0.016808
C	0.662819	0.805298	-0.690187
C	4.391474	-0.753190	1.291931
C	-1.689883	0.403051	-0.610036
C	5.417265	-1.781631	1.658498
C	3.655958	-0.154030	2.452678
C	-2.709476	-0.040608	-1.647208
C	-2.102291	-0.293117	0.663336
C	-3.300311	-0.886071	0.534951
C	-3.794518	-0.700584	-0.831661
C	-1.272636	-0.205036	1.888081
C	-4.100743	-1.570648	1.588492
C	-4.893997	-0.643025	2.464236
C	-4.871295	0.683908	2.436570
H	3.064468	1.432935	0.275198
H	1.858479	-0.820741	-1.453867
H	2.166830	2.595851	-3.047409
H	2.364966	3.038387	-1.350825
H	3.767384	2.938094	-2.401115
H	4.766328	0.658154	-3.044824
H	3.805825	-0.794998	-2.768727
H	3.245416	0.426643	-3.901338
H	4.749114	-0.922516	-0.751817
H	-1.731609	1.484154	-0.461263
H	5.946518	-2.166169	0.786939
H	6.157841	-1.367535	2.347734
H	4.955825	-2.626556	2.176005
H	3.333392	-0.936506	3.143245
H	4.307658	0.511443	3.025602
H	2.772195	0.412222	2.162795
H	-2.284654	-0.777987	-2.332777
H	-3.102714	0.779776	-2.246845
H	-1.174244	0.836315	2.202143
H	-0.261605	-0.578749	1.712498
H	-1.700136	-0.769140	2.714336
H	-4.787064	-2.284673	1.125038
H	-3.449133	-2.173852	2.227645
H	-5.531911	-1.142617	3.186652
H	-5.478508	1.262837	3.120329
H	-4.257602	1.244621	1.741615

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	1.429995
O1	C10	1.338446
O2	C10	1.210711
O3	C18	1.216028
C4	C8	1.509911
C4	C5	1.490478
C4	C7	1.509110
C4	C6	1.521120
C5	H23	1.085149
C5	C9	1.478388
C5	C6	1.525834
C6	H24	1.083822
C6	C10	1.470395
C7	H25	1.091490
C7	H27	1.091530
C7	H26	1.087310
C8	H30	1.091221
C8	H28	1.091731
C8	H29	1.089415
C9	C11	1.337095
C9	H31	1.085682
C11	C14	1.499103
C11	C13	1.498102
C12	H32	1.092089
C12	C15	1.520569
C12	C16	1.508710
C13	H35	1.092995
C13	H34	1.093149
C13	H33	1.089768
C14	H36	1.092337
C14	H37	1.093531
C14	H38	1.088903
C15	H40	1.089601
C15	H39	1.092797
C15	C18	1.509305
C16	C19	1.481920
C16	C17	1.342881
C17	C20	1.489727
C17	C18	1.465017
C19	H41	1.092121
C19	H42	1.092096
C19	H43	1.087965
C20	H45	1.094060
C20	C21	1.502220
C20	H44	1.093461
C21	H46	1.085547
C21	C22	1.327416
C22	H48	1.083504
C22	H47	1.082309

Solvation input


CPCM Dielectric	-0.03567837Eh
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	-965.41776395	Eh
Nuclear Repulsion	1799.25227679	Eh
Electronic Energy	-2764.67004073	Eh
One Electron Energy	-4884.60998009	Eh
Two Electron Energy	2119.93993936	Eh
Potential Energy	-1926.41133494	Eh
Kinetic Energy	960.99357099	Eh
Virial Ratio	2.00460377
Dispersion correction	-0.022925631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.01834	-19.78494	2.23340
y	0.06515	-0.51998	-0.45483
z	7.40478	-6.71616	0.68863
μ [Debye]			6.05202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41776395	Eh
Final Single Point Energy	-965.44068958
CPCM Dielectric	-0.03567837	Eh
Nuclear Repulsion	1799.25227679	Eh
Dispersion correction	-0.022925631	Eh

Report data

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