Resmethrin_RR_CONF521_gas

Title:	Resmethrin_RR_CONF521_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462813
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF521_gas
O	1.196805	-1.596444	-1.216062
O	0.863175	0.568286	-1.670601
O	-2.401625	-1.989836	1.388504
C	3.497378	0.838478	0.035197
C	3.780550	1.034763	-1.422114
C	3.023772	-0.189905	-0.980489
C	4.619161	0.387248	0.939075
C	2.512788	1.756395	0.716083
C	5.140900	0.894536	-2.004395
C	1.592008	-0.327553	-1.328007
C	6.099512	1.818154	-1.923593
C	7.439520	1.616571	-2.563623
C	5.924110	3.120106	-1.202739
C	-0.172812	-1.893812	-1.507553
C	-1.076390	-1.628950	-0.356005
C	-1.574862	-0.373984	0.121774
C	-1.617537	-2.563376	0.460839
C	-2.370837	-0.655861	1.178925
C	-3.204036	0.195177	2.067534
C	-4.683232	-0.021725	1.853492
C	-5.441810	-0.739980	2.768089
C	-5.305701	0.480414	0.714874
C	-6.797301	-0.949757	2.555216
C	-6.658494	0.275796	0.499845
C	-7.409735	-0.441151	1.421108
H	3.149034	1.780035	-1.900103
H	3.572998	-1.125413	-0.963306
H	4.221681	-0.125431	1.816492
H	5.197534	1.244819	1.289200
H	5.311584	-0.287720	0.438280
H	1.743276	2.125645	0.043215
H	3.041350	2.620821	1.123159
H	2.018169	1.253111	1.548918
H	5.348398	-0.019983	-2.552703
H	8.240607	1.667887	-1.822297
H	7.512077	0.654956	-3.069828
H	7.646146	2.398337	-3.298415
H	6.668169	3.227304	-0.409681
H	6.074638	3.962135	-1.882403
H	4.938918	3.226555	-0.753329
H	-0.178869	-2.956192	-1.751187
H	-0.497348	-1.343249	-2.392186
H	-1.361291	0.601872	-0.280307
H	-1.535936	-3.638245	0.490891
H	-2.944953	1.236873	1.868246
H	-2.949378	0.009707	3.114838
H	-4.969385	-1.140750	3.656818
H	-4.722336	1.032344	-0.012923
H	-7.374459	-1.511675	3.277888
H	-7.128580	0.676285	-0.388836
H	-8.466706	-0.601511	1.254253

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	1.333717
O1	C14	1.431519
O2	C10	1.204614
O3	C18	1.350689
O3	C17	1.343244
C4	C7	1.509636
C4	C6	1.521017
C4	C5	1.497488
C4	C8	1.508507
C5	C9	1.486360
C5	C6	1.505841
C5	H26	1.087528
C6	H27	1.084951
C6	C10	1.479751
C7	H29	1.092031
C7	H30	1.088957
C7	H28	1.091188
C8	H33	1.091585
C8	H32	1.091935
C8	H31	1.086851
C9	H34	1.086297
C9	C11	1.333618
C11	C13	1.498491
C11	C12	1.498631
C12	H37	1.092599
C12	H35	1.092675
C12	H36	1.089133
C13	H38	1.092729
C13	H40	1.088074
C13	H39	1.092527
C14	H42	1.091338
C14	H41	1.089975
C14	C15	1.487504
C15	C17	1.353967
C15	C16	1.432371
C16	H43	1.076836
C16	C18	1.352996
C17	H44	1.078381
C18	C19	1.485972
C19	H45	1.091774
C19	H46	1.093662
C19	C20	1.510259
C20	C22	1.391425
C20	C21	1.388459
C21	H47	1.083347
C21	C23	1.388048
C22	C24	1.384975
C22	H48	1.083803
C23	H49	1.082182
C23	C25	1.385625
C24	H50	1.082186
C24	C25	1.388201
C25	H51	1.082009

Total SCF energy

	Value	Units
Total Energy	-1079.73271548	Eh
Nuclear Repulsion	2044.04269494	Eh
Electronic Energy	-3123.77541042	Eh
One Electron Energy	-5526.47885631	Eh
Two Electron Energy	2402.70344589	Eh
Potential Energy	-2154.64854034	Eh
Kinetic Energy	1074.91582486	Eh
Virial Ratio	2.00448118
Dispersion correction	-0.023023024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.88968	-30.37547	0.51421
y	14.11318	-14.24246	-0.12928
z	-1.40969	1.64606	0.23637
μ [Debye]			1.47555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73271548	Eh
Final Single Point Energy	-1079.75573851
Nuclear Repulsion	2044.04269494	Eh
Dispersion correction	-0.023023024	Eh

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