Resmethrin_RR_CONF191_gas

Title:	Resmethrin_RR_CONF191_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409628
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_CONF191_gas
O	1.164937	-0.504759	0.799485
O	1.897782	-1.563547	-1.030005
O	-2.493257	-1.891489	-1.215940
C	2.850410	1.291892	-1.866347
C	4.004621	0.530923	-1.290275
C	2.703251	0.627643	-0.511271
C	2.864925	2.802792	-1.859305
C	2.158382	0.726450	-3.083392
C	5.219687	1.178202	-0.767033
C	1.897889	-0.595934	-0.311483
C	6.463415	0.692314	-0.792340
C	7.604217	1.478877	-0.216901
C	6.856974	-0.636353	-1.363378
C	0.318716	-1.615940	1.113323
C	-0.964743	-1.581855	0.359974
C	-2.191947	-0.969771	0.770689
C	-1.217597	-2.120630	-0.856427
C	-3.084284	-1.193199	-0.221927
C	-4.517448	-0.831759	-0.404267
C	-5.092935	-0.205005	0.836081
C	-5.446536	-0.998331	1.924030
C	-5.261884	1.170438	0.931060
C	-5.962080	-0.430029	3.077539
C	-5.779389	1.744303	2.084132
C	-6.131267	0.945244	3.160326
H	4.150754	-0.441667	-1.746317
H	2.699058	1.307558	0.333479
H	3.454474	3.184395	-2.694743
H	3.276983	3.226123	-0.944127
H	1.849711	3.188565	-1.964456
H	2.202273	-0.358132	-3.131263
H	2.629736	1.121810	-3.985019
H	1.106941	1.019462	-3.105357
H	5.079956	2.152199	-0.307988
H	8.082236	0.936802	0.602945
H	8.379644	1.653590	-0.966843
H	7.285766	2.448068	0.164790
H	7.333101	-1.254535	-0.598357
H	6.024957	-1.205527	-1.770802
H	7.592899	-0.510052	-2.161502
H	0.130391	-1.525500	2.182409
H	0.848873	-2.553525	0.942595
H	-2.382953	-0.439865	1.689992
H	-0.600484	-2.665566	-1.551165
H	-5.089085	-1.727255	-0.668287
H	-4.624902	-0.147606	-1.251804
H	-5.313835	-2.072202	1.865462
H	-4.988094	1.801526	0.094110
H	-6.235331	-1.061198	3.913061
H	-5.908356	2.817256	2.139570
H	-6.537086	1.390055	4.059291

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	1.334084
O1	C14	1.431540
O2	C10	1.205217
O3	C17	1.345014
O3	C18	1.350920
C4	C7	1.510986
C4	C5	1.497710
C4	C8	1.509909
C4	C6	1.516283
C5	C6	1.519791
C5	H26	1.084094
C5	C9	1.472799
C6	C10	1.478399
C6	H27	1.084391
C7	H29	1.089290
C7	H28	1.091396
C7	H30	1.091117
C8	H31	1.086525
C8	H32	1.091520
C8	H33	1.091726
C9	H34	1.085780
C9	C11	1.335510
C11	C13	1.498776
C11	C12	1.500413
C12	H35	1.092930
C12	H37	1.089234
C12	H36	1.092806
C13	H39	1.087293
C13	H40	1.092950
C13	H38	1.092750
C14	H42	1.090541
C14	H41	1.089307
C14	C15	1.488611
C15	C16	1.431560
C15	C17	1.354195
C16	H43	1.078147
C16	C18	1.353319
C17	H44	1.077239
C18	C19	1.489243
C19	H46	1.094500
C19	C20	1.504151
C19	H45	1.094709
C20	C22	1.389031
C20	C21	1.392132
C21	H47	1.083623
C21	C23	1.385401
C22	H48	1.083383
C22	C24	1.388059
C23	C25	1.388112
C23	H49	1.082191
C24	H50	1.082097
C24	C25	1.385824
C25	H51	1.081981

Total SCF energy

	Value	Units
Total Energy	-1079.73388936	Eh
Nuclear Repulsion	2037.63079071	Eh
Electronic Energy	-3117.36468007	Eh
One Electron Energy	-5513.59407563	Eh
Two Electron Energy	2396.22939555	Eh
Potential Energy	-2154.63924427	Eh
Kinetic Energy	1074.90535490	Eh
Virial Ratio	2.00449206
Dispersion correction	-0.021742843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.04797	-28.09760	-0.04963
y	11.67274	-11.16236	0.51038
z	-6.63633	7.03806	0.40173
μ [Debye]			1.65576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73388936	Eh
Final Single Point Energy	-1079.75563221
Nuclear Repulsion	2037.63079071	Eh
Dispersion correction	-0.021742843	Eh

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