Allethrin_RR_CONF45_gas

Title:	Allethrin_RR_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453484
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_RR_CONF45_gas
O	-0.325534	-0.660730	0.069552
O	0.780146	0.106811	-1.726431
O	-4.473269	-2.656547	0.327758
C	2.542828	1.438310	0.514428
C	3.248437	0.258253	-0.082630
C	1.830805	0.099876	0.421112
C	2.913092	1.894344	1.905308
C	2.155499	2.579939	-0.393919
C	4.346759	-0.449040	0.605492
C	0.739798	-0.135732	-0.548201
C	5.559724	-0.706425	0.111233
C	-1.485075	-0.996590	-0.698588
C	6.577016	-1.454104	0.920561
C	6.028282	-0.295657	-1.251387
C	-2.124785	-2.263810	-0.150715
C	-2.541329	0.072384	-0.557476
C	-3.709482	-0.430761	-0.117953
C	-3.580137	-1.894229	0.065477
C	-2.236204	1.471832	-0.950845
C	-4.986355	0.225047	0.120390
C	-5.152897	1.459028	0.597597
C	-6.478596	2.095190	0.843422
H	3.315839	0.290945	-1.164583
H	1.705735	-0.415864	1.367003
H	2.099549	2.471710	2.347773
H	3.133227	1.068567	2.580174
H	3.796699	2.533829	1.872551
H	1.951057	2.263262	-1.413612
H	1.268856	3.094659	-0.016943
H	2.966609	3.309566	-0.428128
H	4.134371	-0.797690	1.612063
H	-1.203905	-1.103240	-1.749676
H	6.892298	-2.366455	0.407976
H	7.478474	-0.854714	1.070522
H	6.195940	-1.737105	1.900984
H	6.917931	0.333404	-1.174554
H	6.317037	-1.168679	-1.840640
H	5.286467	0.257966	-1.820819
H	-1.682678	-2.546268	0.806990
H	-2.032492	-3.122523	-0.815808
H	-3.144897	2.032082	-1.166833
H	-1.588439	1.497749	-1.827032
H	-1.706610	1.998221	-0.152389
H	-5.863261	-0.386279	-0.071745
H	-4.281899	2.051216	0.860890
H	-7.300894	1.435758	0.568801
H	-6.596692	2.362674	1.895454
H	-6.583354	3.020400	0.272838

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	1.430866
O1	C10	1.338721
O2	C10	1.203612
O3	C18	1.203165
C4	C5	1.498965
C4	C7	1.509838
C4	C8	1.509449
C4	C6	1.518911
C5	H23	1.084543
C5	C9	1.476512
C5	C6	1.512785
C6	H24	1.084592
C6	C10	1.478301
C7	H27	1.091227
C7	H26	1.088950
C7	H25	1.091320
C8	H29	1.092329
C8	H30	1.091524
C8	H28	1.087131
C9	H31	1.086209
C9	C11	1.334849
C11	C14	1.498336
C11	C13	1.499640
C12	H32	1.093260
C12	C15	1.521591
C12	C16	1.509401
C13	H35	1.089283
C13	H34	1.092878
C13	H33	1.092946
C14	H38	1.086757
C14	H37	1.092138
C14	H36	1.092290
C15	H40	1.090071
C15	C18	1.517030
C15	H39	1.091989
C16	C17	1.345703
C16	C19	1.485360
C17	C18	1.480579
C17	C20	1.455093
C19	H43	1.093200
C19	H42	1.089943
C19	H41	1.089153
C20	C21	1.333481
C20	H44	1.086094
C21	C22	1.490842
C21	H45	1.085655
C22	H48	1.092041
C22	H47	1.091909
C22	H46	1.089239

Total SCF energy

	Value	Units
Total Energy	-965.41344382	Eh
Nuclear Repulsion	1762.84074218	Eh
Electronic Energy	-2728.25418600	Eh
One Electron Energy	-4811.73078056	Eh
Two Electron Energy	2083.47659456	Eh
Potential Energy	-1926.46021575	Eh
Kinetic Energy	961.04677193	Eh
Virial Ratio	2.00454366
Dispersion correction	-0.021435840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.99406	-18.94058	1.05348
y	14.52167	-13.36314	1.15852
z	3.74462	-3.45272	0.29190
μ [Debye]			4.04874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41344382	Eh
Final Single Point Energy	-965.43487966
Nuclear Repulsion	1762.84074218	Eh
Dispersion correction	-0.021435840	Eh

Report data

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