Resmethrin_RR_CONF76_gas

Title:	Resmethrin_RR_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409523
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_CONF76_gas
O	1.731547	-2.077983	-0.160190
O	0.879934	-1.030728	-1.946361
O	-2.135869	-2.873544	1.626809
C	1.632664	1.472051	-0.198420
C	2.599597	1.325920	-1.337437
C	2.323194	0.140957	-0.441327
C	2.044670	2.217028	1.049115
C	0.167728	1.647461	-0.519205
C	3.939619	1.941808	-1.328991
C	1.567928	-1.020144	-0.957883
C	4.513706	2.628477	-2.319327
C	5.895743	3.190740	-2.162901
C	3.875083	2.910461	-3.645345
C	0.895171	-3.217258	-0.388826
C	-0.464958	-2.992243	0.171369
C	-1.571319	-2.321087	-0.440152
C	-0.878235	-3.301467	1.423146
C	-2.551924	-2.273440	0.490283
C	-3.886558	-1.618626	0.513056
C	-3.831608	-0.288867	1.228555
C	-3.477293	0.864174	0.536398
C	-4.078587	-0.200554	2.593230
C	-3.373814	2.081168	1.191732
C	-3.974954	1.015434	3.253083
C	-3.622653	2.160147	2.554257
H	2.120888	1.250191	-2.307395
H	3.088971	-0.111609	0.284137
H	1.916434	3.292212	0.911709
H	3.082833	2.043828	1.329379
H	1.422480	1.912840	1.892374
H	-0.459935	1.245090	0.278405
H	-0.122537	1.164663	-1.448969
H	-0.057979	2.711959	-0.610849
H	4.516053	1.810895	-0.417664
H	5.894331	4.277469	-2.280411
H	6.325818	2.960296	-1.188938
H	6.569563	2.796940	-2.928113
H	3.817116	3.987310	-3.820559
H	4.475921	2.496699	-4.458554
H	2.869266	2.509879	-3.741783
H	1.395255	-4.036441	0.126695
H	0.854527	-3.459161	-1.451677
H	-1.608290	-1.914351	-1.436749
H	-0.397870	-3.808142	2.244910
H	-4.622964	-2.273400	0.985829
H	-4.212969	-1.474701	-0.518231
H	-3.271726	0.808345	-0.526339
H	-4.350836	-1.090997	3.146896
H	-3.097186	2.968360	0.637019
H	-4.169942	1.068563	4.316227
H	-3.543620	3.109144	3.067968

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	1.431694
O1	C10	1.334956
O2	C10	1.204382
O3	C17	1.343964
O3	C18	1.350895
C4	C6	1.519094
C4	C5	1.501224
C4	C7	1.510326
C4	C8	1.509871
C5	C9	1.474805
C5	C6	1.511142
C5	H26	1.084304
C6	C10	1.478314
C6	H27	1.084667
C7	H29	1.089187
C7	H28	1.091488
C7	H30	1.091209
C8	H32	1.087110
C8	H33	1.092016
C8	H31	1.091808
C9	C11	1.334862
C9	H34	1.086246
C11	C13	1.498559
C11	C12	1.500212
C12	H35	1.093065
C12	H36	1.089345
C12	H37	1.093006
C13	H39	1.092481
C13	H38	1.092549
C13	H40	1.086938
C14	H42	1.090789
C14	H41	1.089452
C14	C15	1.488086
C15	C16	1.431238
C15	C17	1.354017
C16	H43	1.077036
C16	C18	1.352614
C17	H44	1.078316
C18	C19	1.486791
C19	H45	1.092949
C19	H46	1.091243
C19	C20	1.511032
C20	C22	1.389653
C20	C21	1.390728
C21	H47	1.083875
C21	C23	1.386090
C22	C24	1.387362
C22	H48	1.083307
C23	H49	1.082284
C23	C25	1.387311
C24	C25	1.386666
C24	H50	1.082182
C25	H51	1.082008

Total SCF energy

	Value	Units
Total Energy	-1079.73208251	Eh
Nuclear Repulsion	2140.22024765	Eh
Electronic Energy	-3219.95233016	Eh
One Electron Energy	-5718.85456581	Eh
Two Electron Energy	2498.90223566	Eh
Potential Energy	-2154.64898089	Eh
Kinetic Energy	1074.91689838	Eh
Virial Ratio	2.00447959
Dispersion correction	-0.024485710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.36714	-17.20345	0.16369
y	22.28693	-22.08877	0.19816
z	-7.39877	7.79089	0.39211
μ [Debye]			1.19170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73208251	Eh
Final Single Point Energy	-1079.75656822
Nuclear Repulsion	2140.22024765	Eh
Dispersion correction	-0.024485710	Eh

Report data

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