Allethrin_RR_CONF102_gas

Title:	Allethrin_RR_CONF102_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453468
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_CONF102_gas
O	-0.095987	-0.346320	0.008039
O	0.896315	0.554126	-1.793484
O	-3.971308	-2.835421	0.181047
C	2.727360	1.823557	0.424747
C	3.441159	0.706091	-0.254925
C	2.049865	0.466864	0.298600
C	3.133891	2.208142	1.827367
C	2.253830	2.996806	-0.398876
C	4.614661	0.029537	0.354595
C	0.922867	0.249456	-0.629750
C	4.964842	-1.239726	0.142063
C	-1.289451	-0.647361	-0.713722
C	6.182008	-1.832109	0.784200
C	4.191357	-2.169714	-0.740838
C	-1.748278	-2.069993	-0.424271
C	-2.422775	0.233080	-0.243151
C	-3.517013	-0.486398	0.066836
C	-3.206582	-1.930705	-0.030060
C	-2.251274	1.707101	-0.198295
C	-4.840232	-0.048298	0.487973
C	-5.482994	1.030288	0.039756
C	-6.844109	1.445649	0.484091
H	3.461207	0.785004	-1.339221
H	1.988938	-0.100686	1.220122
H	3.431737	1.349113	2.428356
H	3.972698	2.907183	1.807307
H	2.307812	2.700541	2.343093
H	2.024140	2.728237	-1.426958
H	1.361342	3.449695	0.039280
H	3.030438	3.763570	-0.421757
H	5.244616	0.634086	1.000710
H	-1.116851	-0.485048	-1.780993
H	6.895637	-2.176839	0.031898
H	6.693925	-1.119218	1.429474
H	5.920540	-2.704798	1.387768
H	3.843667	-3.039206	-0.176486
H	3.324741	-1.700649	-1.202266
H	4.826581	-2.556674	-1.542068
H	-1.189218	-2.495782	0.411672
H	-1.635503	-2.748885	-1.269653
H	-3.037140	2.185433	0.382761
H	-2.266889	2.132478	-1.205052
H	-1.289895	1.977701	0.240257
H	-5.343126	-0.701684	1.194799
H	-5.017957	1.650521	-0.720817
H	-7.536993	1.486256	-0.358783
H	-7.254646	0.760894	1.225287
H	-6.826985	2.446149	0.922186

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	1.341562
O1	C12	1.426857
O2	C10	1.203248
O3	C18	1.203280
C4	C6	1.521686
C4	C7	1.510138
C4	C8	1.509668
C4	C5	1.490031
C5	C6	1.516350
C5	H23	1.087349
C5	C9	1.485378
C6	H24	1.083987
C6	C10	1.476220
C7	H25	1.089877
C7	H27	1.091255
C7	H26	1.092089
C8	H29	1.092531
C8	H30	1.091591
C8	H28	1.087124
C9	C11	1.333726
C9	H31	1.086180
C11	C13	1.498249
C11	C14	1.497555
C12	H32	1.093254
C12	C16	1.510310
C12	C15	1.522559
C13	H35	1.092816
C13	H34	1.089335
C13	H33	1.092732
C14	H38	1.093260
C14	H37	1.088100
C14	H36	1.093343
C15	H40	1.090084
C15	C18	1.517054
C15	H39	1.092083
C16	C17	1.345770
C16	C19	1.484642
C17	C20	1.456089
C17	C18	1.480466
C19	H42	1.093046
C19	H41	1.088124
C19	H43	1.090780
C20	H44	1.086010
C20	C21	1.333188
C21	C22	1.490836
C21	H45	1.086011
C22	H48	1.092346
C22	H47	1.089404
C22	H46	1.091867

Total SCF energy

	Value	Units
Total Energy	-965.41209814	Eh
Nuclear Repulsion	1777.75053119	Eh
Electronic Energy	-2743.16262932	Eh
One Electron Energy	-4841.56909647	Eh
Two Electron Energy	2098.40646715	Eh
Potential Energy	-1926.45184055	Eh
Kinetic Energy	961.03974242	Eh
Virial Ratio	2.00454961
Dispersion correction	-0.022022329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.80544	-14.02219	0.78325
y	10.49178	-9.40977	1.08201
z	4.77055	-4.39713	0.37341
μ [Debye]			3.52537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41209814	Eh
Final Single Point Energy	-965.43412046
Nuclear Repulsion	1777.75053119	Eh
Dispersion correction	-0.022022329	Eh

Report data

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