Allethrin_RS_CONF19_gas

Title:	Allethrin_RS_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453642
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RS_CONF19_gas
O	0.362273	1.047110	0.308970
O	0.925487	1.663404	2.383909
O	-3.324113	0.506852	-2.081268
C	3.425455	1.362093	-0.179827
C	3.043431	-0.080488	-0.183186
C	2.612558	0.807197	0.977018
C	2.801927	2.310207	-1.174630
C	4.856596	1.716947	0.148724
C	2.133501	-0.654224	-1.208289
C	1.229469	1.220133	1.306406
C	1.310210	-1.686193	-1.030953
C	-1.002411	1.434526	0.489123
C	1.125913	-2.380786	0.281540
C	0.473917	-2.216241	-2.155201
C	-1.600642	1.733468	-0.881185
C	-1.818029	0.276961	1.025216
C	-2.742355	-0.132708	0.145352
C	-2.658964	0.666367	-1.089857
C	-1.567991	-0.283252	2.377887
C	-3.717700	-1.258547	0.285110
C	-3.105057	-2.554910	-0.156585
C	-2.879184	-3.595622	0.633604
H	3.843770	-0.756397	0.111002
H	3.181620	0.679494	1.891052
H	1.780902	2.050846	-1.441072
H	2.797300	3.328078	-0.780711
H	3.389606	2.319419	-2.094764
H	5.300331	1.012124	0.852579
H	5.470445	1.711708	-0.753766
H	4.921895	2.712395	0.591070
H	2.192176	-0.212364	-2.198775
H	-1.054068	2.290127	1.167170
H	1.685824	-1.916351	1.091208
H	1.441145	-3.425136	0.215293
H	0.068245	-2.396883	0.558572
H	0.671013	-1.700144	-3.093909
H	-0.589558	-2.106351	-1.929122
H	0.650179	-3.282938	-2.313197
H	-0.855642	1.699730	-1.676594
H	-2.068540	2.718832	-0.920739
H	-0.621756	-0.826671	2.407375
H	-1.493088	0.508491	3.122778
H	-2.350060	-0.978290	2.677006
H	-4.593741	-1.042710	-0.332362
H	-4.064442	-1.342155	1.317158
H	-2.826576	-2.609746	-1.204568
H	-2.422687	-4.501934	0.259812
H	-3.144500	-3.584022	1.684079

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	1.430003
O1	C10	1.332983
O2	C10	1.204121
O3	C18	1.204477
C4	C6	1.518882
C4	C8	1.510639
C4	C7	1.509086
C4	C5	1.492311
C5	C6	1.523059
C5	H23	1.088091
C5	C9	1.485928
C6	C10	1.480523
C6	H24	1.084250
C7	H27	1.091832
C7	H26	1.091446
C7	H25	1.086624
C8	H30	1.091261
C8	H28	1.090453
C8	H29	1.091479
C9	C11	1.331997
C9	H31	1.086161
C11	C14	1.498089
C11	C13	1.496350
C12	H32	1.092918
C12	C16	1.514129
C12	C15	1.524792
C13	H33	1.088468
C13	H34	1.092898
C13	H35	1.093466
C14	H36	1.089209
C14	H38	1.092645
C14	H37	1.092779
C15	H40	1.091529
C15	H39	1.090339
C15	C18	1.517331
C16	C19	1.485287
C16	C17	1.340287
C17	C18	1.473505
C17	C20	1.496109
C19	H42	1.089647
C19	H41	1.091574
C19	H43	1.088201
C20	H44	1.093300
C20	C21	1.500328
C20	H45	1.091945
C21	H46	1.085738
C21	C22	1.326084
C22	H48	1.083524
C22	H47	1.081440

Total SCF energy

	Value	Units
Total Energy	-965.39762176	Eh
Nuclear Repulsion	1930.26823534	Eh
Electronic Energy	-2895.66585711	Eh
One Electron Energy	-5146.53136600	Eh
Two Electron Energy	2250.86550889	Eh
Potential Energy	-1926.44802268	Eh
Kinetic Energy	961.05040092	Eh
Virial Ratio	2.00452341
Dispersion correction	-0.028920213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.42778	-9.66445	0.76333
y	-9.16251	8.93311	-0.22941
z	-1.08314	1.45758	0.37444
μ [Debye]			2.23837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.39762176	Eh
Final Single Point Energy	-965.42654198
Nuclear Repulsion	1930.26823534	Eh
Dispersion correction	-0.028920213	Eh

Report data

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