Resmethrin_RS_CONF41_gas

Title:	Resmethrin_RS_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409036
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RS_CONF41_gas
O	2.091694	2.102083	-0.926046
O	2.312440	1.309634	1.150849
O	-2.229893	2.692511	-0.732190
C	3.958502	-0.994670	-0.124712
C	2.538753	-1.432070	-0.325882
C	2.976474	-0.021963	-0.735115
C	4.514559	-0.801754	1.264754
C	4.979675	-1.552966	-1.089412
C	1.605136	-1.678060	0.788535
C	2.444299	1.168885	-0.038923
C	0.808344	-2.742295	0.927754
C	-0.094604	-2.865866	2.119368
C	0.733427	-3.898181	-0.024133
C	1.372190	3.242035	-0.438523
C	-0.070996	2.923529	-0.271145
C	-0.699315	2.186053	0.783265
C	-1.060192	3.199477	-1.153647
C	-2.003466	2.067298	0.443345
C	-3.130008	1.312216	1.045913
C	-3.476593	0.071019	0.251837
C	-2.483730	-0.836766	-0.107728
C	-4.786970	-0.187064	-0.128461
C	-2.799155	-1.974864	-0.831560
C	-5.105840	-1.328149	-0.852174
C	-4.112098	-2.225736	-1.206874
H	2.387612	-2.070798	-1.188998
H	3.068993	0.121161	-1.805385
H	3.789172	-0.431862	1.981272
H	4.896410	-1.754951	1.634338
H	5.347577	-0.097040	1.246154
H	4.562627	-1.704544	-2.086151
H	5.833775	-0.880279	-1.186963
H	5.353278	-2.516249	-0.737417
H	1.572863	-0.929938	1.570411
H	0.107060	-3.785542	2.674707
H	-1.143694	-2.908565	1.814430
H	0.018724	-2.028680	2.807091
H	-0.301934	-4.104645	-0.303568
H	1.108381	-4.807094	0.452382
H	1.301553	-3.753487	-0.939685
H	1.509461	4.006168	-1.202938
H	1.813884	3.606493	0.489679
H	-0.227468	1.784003	1.663963
H	-1.070948	3.732679	-2.090984
H	-4.014448	1.947855	1.140645
H	-2.840640	1.034261	2.062296
H	-1.451365	-0.649203	0.166015
H	-5.568947	0.514659	0.136648
H	-2.012605	-2.663794	-1.111489
H	-6.132003	-1.510180	-1.143825
H	-4.356512	-3.112762	-1.776385

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	1.334982
O1	C14	1.433477
O2	C10	1.205303
O3	C18	1.350571
O3	C17	1.342699
C4	C5	1.499158
C4	C8	1.511666
C4	C6	1.511003
C4	C7	1.508984
C5	H26	1.084337
C5	C9	1.474475
C5	C6	1.532147
C6	C10	1.478517
C6	H27	1.083754
C7	H28	1.084622
C7	H30	1.091278
C7	H29	1.091324
C8	H31	1.091052
C8	H33	1.091510
C8	H32	1.091563
C9	H34	1.082616
C9	C11	1.336733
C11	C13	1.499258
C11	C12	1.500176
C12	H35	1.093103
C12	H36	1.093344
C12	H37	1.089351
C13	H39	1.092602
C13	H40	1.087170
C13	H38	1.092101
C14	H41	1.089529
C14	H42	1.090634
C14	C15	1.487363
C15	C17	1.354055
C15	C16	1.431934
C16	C18	1.352944
C16	H43	1.076992
C17	H44	1.078434
C18	C19	1.484026
C19	H46	1.092716
C19	H45	1.093273
C19	C20	1.513687
C20	C22	1.388640
C20	C21	1.392529
C21	H47	1.084386
C21	C23	1.385169
C22	H48	1.083599
C22	C24	1.388349
C23	C25	1.388386
C23	H49	1.082426
C24	C25	1.385279
C24	H50	1.082223
C25	H51	1.082080

Total SCF energy

	Value	Units
Total Energy	-1079.73010352	Eh
Nuclear Repulsion	2196.73713314	Eh
Electronic Energy	-3276.46723666	Eh
One Electron Energy	-5831.83770696	Eh
Two Electron Energy	2555.37047029	Eh
Potential Energy	-2154.63961489	Eh
Kinetic Energy	1074.90951137	Eh
Virial Ratio	2.00448465
Dispersion correction	-0.026187713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.62226	-12.54637	0.07589
y	-21.30852	21.01711	-0.29141
z	4.01349	-4.43712	-0.42363
μ [Debye]			1.32111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73010352	Eh
Final Single Point Energy	-1079.75629123
Nuclear Repulsion	2196.73713314	Eh
Dispersion correction	-0.026187713	Eh

Report data

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