Allethrin_CONF2_gas

Title:	Allethrin_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453258
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_CONF2_gas
O	0.388392	0.720484	-0.116924
O	-0.742414	0.253742	1.763389
O	4.607732	2.351744	-0.796356
C	-2.423444	-1.485075	-0.246271
C	-3.170660	-0.240135	0.128086
C	-1.746308	-0.131317	-0.372320
C	-2.028272	-2.442904	0.851066
C	-2.745400	-2.186862	-1.544235
C	-4.269419	0.312260	-0.685981
C	-0.682783	0.291195	0.561793
C	-5.452607	0.744996	-0.244523
C	1.544443	1.142712	0.609184
C	-6.468557	1.300685	-1.197942
C	-5.888729	0.732073	1.189150
C	2.263642	2.244705	-0.158849
C	2.547532	0.017464	0.708642
C	3.747310	0.374077	0.231204
C	3.688470	1.743464	-0.310950
C	2.165387	-1.291459	1.296864
C	4.999153	-0.441535	0.164355
C	5.005769	-1.331647	-1.042790
C	5.117914	-2.652061	-1.006759
H	-3.256653	-0.088927	1.198367
H	-1.611136	0.217349	-1.390333
H	-1.128824	-2.999650	0.577928
H	-1.841861	-1.949559	1.801610
H	-2.827132	-3.170654	1.005119
H	-1.910793	-2.818355	-1.853032
H	-3.621180	-2.826900	-1.423658
H	-2.952896	-1.498664	-2.362181
H	-4.083747	0.379733	-1.753957
H	1.246582	1.467664	1.609536
H	-6.112448	1.297545	-2.227381
H	-7.398058	0.726922	-1.162558
H	-6.729003	2.329758	-0.937591
H	-6.098659	1.746569	1.537140
H	-6.818254	0.168550	1.300691
H	-5.159053	0.294943	1.866671
H	2.247068	3.208765	0.350350
H	1.820962	2.394528	-1.145320
H	1.662022	-1.160407	2.255186
H	3.026419	-1.942031	1.433536
H	1.464763	-1.814930	0.641887
H	5.853008	0.239969	0.116546
H	5.119236	-1.040165	1.070008
H	4.907815	-0.828782	-1.999771
H	5.116800	-3.245763	-1.910447
H	5.218932	-3.191562	-0.072466

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	1.428973
O1	C10	1.338791
O2	C10	1.203658
O3	C18	1.204436
C4	C5	1.499450
C4	C6	1.518902
C4	C8	1.510255
C4	C7	1.509220
C5	H23	1.084325
C5	C6	1.513614
C5	C9	1.474828
C6	H24	1.084523
C6	C10	1.477217
C7	H26	1.087047
C7	H25	1.092510
C7	H27	1.091572
C8	H30	1.088902
C8	H29	1.091411
C8	H28	1.091196
C9	C11	1.334945
C9	H31	1.086094
C11	C14	1.498595
C11	C13	1.499984
C12	C16	1.510716
C12	H32	1.093169
C12	C15	1.523650
C13	H35	1.092980
C13	H33	1.089297
C13	H34	1.092899
C14	H37	1.092711
C14	H36	1.092872
C14	H38	1.087449
C15	C18	1.518062
C15	H40	1.091576
C15	H39	1.090399
C16	C17	1.339622
C16	C19	1.485032
C17	C18	1.473979
C17	C20	1.495594
C19	H42	1.087796
C19	H41	1.090382
C19	H43	1.092653
C20	H45	1.092239
C20	C21	1.499847
C20	H44	1.093527
C21	H46	1.085486
C21	C22	1.325658
C22	H47	1.081266
C22	H48	1.083591

Total SCF energy

	Value	Units
Total Energy	-965.40710977	Eh
Nuclear Repulsion	1780.79933035	Eh
Electronic Energy	-2746.20644012	Eh
One Electron Energy	-4847.52778906	Eh
Two Electron Energy	2101.32134894	Eh
Potential Energy	-1926.45149859	Eh
Kinetic Energy	961.04438882	Eh
Virial Ratio	2.00453956
Dispersion correction	-0.022374355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.19821	20.97382	-1.22439
y	-13.13172	12.26625	-0.86547
z	-1.31061	1.37083	0.06022
μ [Debye]			3.81423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40710977	Eh
Final Single Point Energy	-965.42948412
Nuclear Repulsion	1780.79933035	Eh
Dispersion correction	-0.022374355	Eh

Report data

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