Resmethrin_RR_CONF315_gas

Title:	Resmethrin_RR_CONF315_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405446
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_RR_CONF315_gas
O	1.283824	-1.542908	-0.782290
O	2.602357	-1.509455	1.025889
O	-1.498907	-1.060647	2.590252
C	4.546254	-0.060164	-0.998609
C	3.943069	0.911033	-0.040194
C	3.039218	-0.031487	-0.802814
C	5.027032	0.444066	-2.338576
C	5.367932	-1.206171	-0.461524
C	3.910460	2.370915	-0.312532
C	2.318189	-1.092333	-0.068412
C	2.871789	3.178608	-0.092927
C	2.951798	4.645790	-0.390010
C	1.559376	2.713535	0.461012
C	0.436725	-2.511194	-0.156041
C	-0.544935	-1.871116	0.760221
C	-1.804332	-1.286848	0.411265
C	-0.420194	-1.694710	2.096514
C	-2.339702	-0.815257	1.561163
C	-3.617540	-0.118480	1.876921
C	-4.508023	-0.042804	0.666916
C	-4.530304	1.091957	-0.134946
C	-5.297035	-1.131143	0.307942
C	-5.326544	1.142194	-1.270571
C	-6.093300	-1.085868	-0.825406
C	-6.110140	0.052928	-1.618664
H	4.065889	0.637987	1.005592
H	2.481993	0.396933	-1.628115
H	4.411009	1.257577	-2.721806
H	5.015114	-0.359231	-3.077190
H	6.053323	0.810998	-2.267848
H	5.042325	-1.534505	0.522577
H	6.413824	-0.903226	-0.381728
H	5.326456	-2.065571	-1.133790
H	4.828063	2.808558	-0.696724
H	3.917649	4.928114	-0.807318
H	2.177479	4.944872	-1.100944
H	2.789621	5.238866	0.513445
H	1.558126	1.663903	0.743888
H	1.292918	3.294369	1.347386
H	0.754689	2.867757	-0.262581
H	1.033291	-3.258140	0.369129
H	-0.075060	-3.006453	-0.980451
H	-2.251281	-1.232884	-0.568248
H	0.361620	-1.951388	2.792181
H	-3.411635	0.887908	2.255130
H	-4.131455	-0.644679	2.687567
H	-3.917468	1.945278	0.129976
H	-5.282969	-2.024571	0.920937
H	-5.334535	2.034421	-1.882899
H	-6.703101	-1.939916	-1.089617
H	-6.732467	0.090400	-2.503025

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	1.335122
O1	C14	1.430854
O2	C10	1.205088
O3	C18	1.351361
O3	C17	1.345152
C4	C8	1.508956
C4	C6	1.519972
C4	C7	1.510267
C4	C5	1.491850
C5	C9	1.485425
C5	H26	1.087799
C5	C6	1.512243
C6	H27	1.084050
C6	C10	1.478047
C7	H30	1.092206
C7	H29	1.091320
C7	H28	1.090023
C8	H32	1.091803
C8	H31	1.087326
C8	H33	1.091893
C9	C11	1.333953
C9	H34	1.086798
C11	C13	1.498522
C11	C12	1.499094
C12	H35	1.089367
C12	H36	1.092908
C12	H37	1.092827
C13	H39	1.092715
C13	H38	1.087082
C13	H40	1.093111
C14	H41	1.090698
C14	H42	1.089430
C14	C15	1.487579
C15	C17	1.353646
C15	C16	1.431510
C16	H43	1.078017
C16	C18	1.353250
C17	H44	1.077529
C18	C19	1.489319
C19	H45	1.094649
C19	C20	1.504260
C19	H46	1.094596
C20	C21	1.389662
C20	C22	1.391361
C21	H47	1.083471
C21	C23	1.387864
C22	C24	1.385845
C22	H48	1.083593
C23	H49	1.082164
C23	C25	1.386251
C24	H50	1.082157
C24	C25	1.387947
C25	H51	1.082030

Total SCF energy

	Value	Units
Total Energy	-1079.73292645	Eh
Nuclear Repulsion	2095.01031258	Eh
Electronic Energy	-3174.74323903	Eh
One Electron Energy	-5628.37126698	Eh
Two Electron Energy	2453.62802795	Eh
Potential Energy	-2154.64100530	Eh
Kinetic Energy	1074.90807884	Eh
Virial Ratio	2.00448861
Dispersion correction	-0.023247470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.31831	-18.74213	-0.42381
y	14.44887	-14.12584	0.32304
z	-8.80683	8.18248	-0.62435
μ [Debye]			2.08642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73292645	Eh
Final Single Point Energy	-1079.75617392
Nuclear Repulsion	2095.01031258	Eh
Dispersion correction	-0.023247470	Eh

Report data

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