Resmethrin_RR_CONF337_gas

Title:	Resmethrin_RR_CONF337_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409581
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_CONF337_gas
O	1.566592	-1.708852	0.387563
O	1.429959	-1.356123	-1.817122
O	-2.645264	-2.301738	-0.705037
C	1.723192	1.626937	-0.873291
C	2.994311	1.144887	-1.491388
C	2.354687	0.328168	-0.393893
C	1.782996	2.771335	0.109902
C	0.450336	1.608461	-1.685188
C	4.280342	1.854060	-1.265810
C	1.741198	-0.976986	-0.717261
C	5.451647	1.292833	-0.962400
C	6.684977	2.124340	-0.773566
C	5.651014	-0.182119	-0.794152
C	0.832140	-2.927342	0.242361
C	-0.627099	-2.660168	0.137561
C	-1.520888	-2.307750	1.196977
C	-1.373649	-2.631214	-0.991076
C	-2.731320	-2.100838	0.629300
C	-4.039831	-1.649320	1.175901
C	-4.146873	-0.144279	1.274775
C	-4.005825	0.655496	0.143269
C	-4.378559	0.468970	2.499282
C	-4.092033	2.034622	0.239078
C	-4.466607	1.850970	2.598460
C	-4.321378	2.638377	1.468187
H	2.872291	0.711283	-2.481706
H	2.814844	0.380429	0.586407
H	1.740766	3.729585	-0.412489
H	2.694743	2.761140	0.707087
H	0.933703	2.732159	0.793891
H	0.327380	2.567878	-2.192028
H	-0.420892	1.460273	-1.043364
H	0.445423	0.829623	-2.443742
H	4.251918	2.933324	-1.391507
H	6.486345	3.187843	-0.900280
H	7.108447	1.977820	0.223267
H	7.463146	1.840087	-1.486238
H	6.426700	-0.540654	-1.475352
H	5.995910	-0.416377	0.216330
H	4.750874	-0.760071	-0.987159
H	1.058792	-3.496625	1.143271
H	1.191286	-3.495792	-0.616808
H	-1.282673	-2.208624	2.244006
H	-1.132516	-2.807607	-2.026183
H	-4.176022	-2.087995	2.166014
H	-4.849385	-2.042221	0.554552
H	-3.823271	0.197662	-0.821213
H	-4.490552	-0.139135	3.389369
H	-3.979806	2.641483	-0.649972
H	-4.647154	2.310336	3.561635
H	-4.387606	3.715801	1.542218

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	C14	1.430112
O1	C10	1.336694
O2	C10	1.204288
O3	C17	1.344387
O3	C18	1.352117
C4	C5	1.493372
C4	C7	1.509931
C4	C6	1.521647
C4	C8	1.509861
C5	C9	1.485829
C5	H26	1.087948
C5	C6	1.510180
C6	H27	1.084188
C6	C10	1.477959
C7	H29	1.089962
C7	H28	1.092208
C7	H30	1.091180
C8	H31	1.092010
C8	H33	1.087206
C8	H32	1.092216
C9	C11	1.333787
C9	H34	1.086931
C11	C12	1.499388
C11	C13	1.497844
C12	H36	1.092919
C12	H35	1.089289
C12	H37	1.092817
C13	H40	1.086983
C13	H38	1.092826
C13	H39	1.093117
C14	H42	1.091005
C14	H41	1.089538
C14	C15	1.487193
C15	C17	1.353513
C15	C16	1.430182
C16	H43	1.078352
C16	C18	1.352855
C17	H44	1.077361
C18	C19	1.488235
C19	C20	1.512079
C19	H45	1.091470
C19	H46	1.093537
C20	C22	1.388946
C20	C21	1.392782
C21	H47	1.083127
C21	C23	1.385135
C22	C24	1.388349
C22	H48	1.083785
C23	C25	1.388463
C23	H49	1.082259
C24	H50	1.082276
C24	C25	1.385142
C25	H51	1.081993

Total SCF energy

	Value	Units
Total Energy	-1079.73103655	Eh
Nuclear Repulsion	2126.95489973	Eh
Electronic Energy	-3206.68593628	Eh
One Electron Energy	-5692.36887497	Eh
Two Electron Energy	2485.68293869	Eh
Potential Energy	-2154.64033521	Eh
Kinetic Energy	1074.90929866	Eh
Virial Ratio	2.00448572
Dispersion correction	-0.023940416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.34994	-21.22373	0.12621
y	15.77100	-15.57630	0.19470
z	-0.65586	1.39584	0.73998
μ [Debye]			1.97117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73103655	Eh
Final Single Point Energy	-1079.75497696
Nuclear Repulsion	2126.95489973	Eh
Dispersion correction	-0.023940416	Eh

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