Resmethrin_RR_CONF73_gas

Title:	Resmethrin_RR_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462836
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_CONF73_gas
O	1.765131	-2.011226	-0.113229
O	1.132825	-1.177295	-2.092932
O	-2.563388	-2.387767	-0.355844
C	1.072523	1.399382	-0.242054
C	2.126192	1.503169	-1.295896
C	2.071949	0.266115	-0.435299
C	1.224195	2.187353	1.036436
C	-0.368509	1.228488	-0.660890
C	3.270426	2.444297	-1.183514
C	1.614197	-1.018521	-1.001876
C	4.487452	2.232503	-1.686441
C	5.578469	3.250715	-1.549080
C	4.863756	0.984817	-2.425801
C	1.004036	-3.197930	-0.353595
C	-0.429853	-2.920165	-0.073810
C	-0.995469	-2.566031	1.192046
C	-1.433852	-2.784536	-0.969410
C	-2.288693	-2.245826	0.959044
C	-3.355197	-1.673891	1.823774
C	-3.410505	-0.169253	1.690609
C	-2.714364	0.643730	2.578181
C	-4.106685	0.426648	0.644576
C	-2.716903	2.022604	2.430065
C	-4.109776	1.804901	0.492134
C	-3.414233	2.607698	1.383916
H	1.759704	1.342000	-2.306978
H	2.817623	0.178472	0.347302
H	0.829871	3.198663	0.914921
H	2.262271	2.271241	1.358729
H	0.661189	1.711575	1.841203
H	-0.937046	0.680825	0.093455
H	-0.473709	0.705212	-1.608345
H	-0.837314	2.208152	-0.769638
H	3.081662	3.386319	-0.676328
H	5.928139	3.588123	-2.527994
H	5.253216	4.127052	-0.989577
H	6.447483	2.828601	-1.038040
H	4.046118	0.271369	-2.501484
H	5.191602	1.224215	-3.440612
H	5.705367	0.484003	-1.940313
H	1.412165	-3.936434	0.335958
H	1.149425	-3.564361	-1.371021
H	-0.489289	-2.531675	2.143534
H	-1.476167	-2.913410	-2.038316
H	-3.145831	-1.949473	2.858551
H	-4.323926	-2.113337	1.572970
H	-2.162860	0.194200	3.395834
H	-4.647974	-0.192336	-0.060470
H	-2.172960	2.640293	3.132891
H	-4.657066	2.253063	-0.326817
H	-3.419197	3.683294	1.266434

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	1.340872
O1	C14	1.430143
O2	C10	1.203051
O3	C18	1.350754
O3	C17	1.345266
C4	C7	1.509450
C4	C5	1.493845
C4	C6	1.523315
C4	C8	1.510365
C5	H26	1.087463
C5	C9	1.485807
C5	C6	1.507936
C6	C10	1.476765
C6	H27	1.084516
C7	H30	1.091325
C7	H29	1.090189
C7	H28	1.092248
C8	H33	1.091488
C8	H32	1.087454
C8	H31	1.091882
C9	C11	1.333771
C9	H34	1.086405
C11	C12	1.498647
C11	C13	1.498325
C12	H36	1.089403
C12	H35	1.092880
C12	H37	1.092944
C13	H39	1.092994
C13	H40	1.093079
C13	H38	1.087781
C14	H41	1.089698
C14	H42	1.091130
C14	C15	1.487101
C15	C16	1.430987
C15	C17	1.352224
C16	H43	1.078299
C16	C18	1.352498
C17	H44	1.077478
C18	C19	1.487380
C19	H45	1.091120
C19	C20	1.511531
C19	H46	1.092910
C20	C22	1.390665
C20	C21	1.390445
C21	H47	1.083877
C21	C23	1.386809
C22	C24	1.386661
C22	H48	1.083155
C23	H49	1.082302
C23	C25	1.386734
C24	H50	1.082154
C24	C25	1.386917
C25	H51	1.082004

Total SCF energy

	Value	Units
Total Energy	-1079.72951003	Eh
Nuclear Repulsion	2205.53931826	Eh
Electronic Energy	-3285.26882829	Eh
One Electron Energy	-5849.63146534	Eh
Two Electron Energy	2564.36263704	Eh
Potential Energy	-2154.64533523	Eh
Kinetic Energy	1074.91582520	Eh
Virial Ratio	2.00447820
Dispersion correction	-0.027923194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.78588	-16.74880	0.03708
y	17.89983	-17.76646	0.13337
z	-1.13898	1.86604	0.72706
μ [Debye]			1.88125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72951003	Eh
Final Single Point Energy	-1079.75743322
Nuclear Repulsion	2205.53931826	Eh
Dispersion correction	-0.027923194	Eh

Report data

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