Prallethrin_RS_CONF92_water

Title:	Prallethrin_RS_CONF92_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405524
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF92_water
O	-0.553433	-0.038581	0.868304
O	-1.438873	-0.816936	2.757570
O	3.691145	-1.844292	1.060891
C	-3.383320	0.324556	-0.156162
C	-2.956190	-1.033795	-0.606714
C	-2.834280	-0.662742	0.864606
C	-2.611705	1.558774	-0.556431
C	-4.868306	0.575933	-0.040103
C	-1.772703	-1.304148	-1.464603
C	-1.562202	-0.515294	1.588551
C	-1.669967	-0.958854	-2.750393
C	0.718290	0.092292	1.506470
C	-0.462018	-1.324683	-3.557792
C	-2.722681	-0.199618	-3.496850
C	1.438853	-1.233127	1.723221
C	1.605226	0.875527	0.576591
C	2.766931	0.243851	0.354177
C	2.773071	-1.048467	1.043247
C	1.178266	2.192542	0.046384
C	3.929584	0.735953	-0.455353
C	4.658806	1.799968	0.225201
C	5.240415	2.685775	0.792506
H	-3.778039	-1.728543	-0.767190
H	-3.584062	-1.106333	1.508914
H	-3.147804	2.069267	-1.358378
H	-2.530805	2.260758	0.275411
H	-1.612385	1.348696	-0.925003
H	-5.276749	0.889242	-1.003151
H	-5.410256	-0.315843	0.276748
H	-5.076061	1.367889	0.681881
H	-0.967036	-1.885681	-1.026889
H	0.599905	0.647963	2.441170
H	0.909933	-2.066572	1.254314
H	1.574465	-1.482036	2.775581
H	0.013432	-0.432148	-3.972426
H	0.281814	-1.858746	-2.966914
H	-0.734206	-1.952882	-4.409787
H	-2.323451	0.742997	-3.879447
H	-3.052250	-0.768808	-4.370140
H	-3.601742	0.025196	-2.895721
H	0.576943	2.735589	0.776088
H	0.556725	2.057794	-0.842041
H	2.025102	2.814172	-0.239636
H	4.611421	-0.091107	-0.664480
H	3.585512	1.101788	-1.425661
H	5.760032	3.466726	1.300866

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	1.428868
O1	C10	1.328016
O2	C10	1.213591
O3	C18	1.215117
C4	C7	1.509602
C4	C8	1.510577
C4	C6	1.522554
C4	C5	1.493504
C5	H23	1.088055
C5	C6	1.522276
C5	C9	1.486508
C6	C10	1.471061
C6	H24	1.083549
C7	H27	1.085642
C7	H26	1.091461
C7	H25	1.091386
C8	H29	1.090582
C8	H30	1.091612
C8	H28	1.091993
C9	C11	1.335305
C9	H31	1.085759
C11	C14	1.497279
C11	C13	1.498287
C12	H32	1.093823
C12	C15	1.524115
C12	C16	1.504921
C13	H36	1.089792
C13	H35	1.092974
C13	H37	1.092985
C14	H38	1.092835
C14	H40	1.088414
C14	H39	1.093265
C15	C18	1.508841
C15	H34	1.089866
C15	H33	1.092822
C16	C19	1.482546
C16	C17	1.340911
C17	C18	1.464562
C17	C20	1.499755
C19	H43	1.088744
C19	H42	1.092597
C19	H41	1.090393
C20	C21	1.458440
C20	H45	1.092574
C20	H44	1.092092
C21	C22	1.201981
C22	H46	1.066919

Solvation input


CPCM Dielectric	-0.04132872Eh
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	-964.15738843	Eh
Nuclear Repulsion	1833.70607578	Eh
Electronic Energy	-2797.86346422	Eh
One Electron Energy	-4951.62058529	Eh
Two Electron Energy	2153.75712107	Eh
Potential Energy	-1923.93675449	Eh
Kinetic Energy	959.77936605	Eh
Virial Ratio	2.00456149
Dispersion correction	-0.024931878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.30107	17.39108	-1.91000
y	7.43556	-5.50440	1.93115
z	-18.40625	16.43612	-1.97012
μ [Debye]			8.52879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15738843	Eh
Final Single Point Energy	-964.18232031
CPCM Dielectric	-0.04132872	Eh
Nuclear Repulsion	1833.70607578	Eh
Dispersion correction	-0.024931878	Eh

Report data

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