Resmethrin_RR_CONF1159_gas

Title:	Resmethrin_RR_CONF1159_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405500
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_CONF1159_gas
O	1.224528	-1.095905	0.242672
O	2.995474	-0.985664	1.602720
O	-2.458672	-3.404481	-0.313804
C	4.380043	-0.025736	-1.063843
C	4.147837	1.135649	-0.155830
C	2.997951	0.208124	-0.474241
C	4.493282	0.223926	-2.549026
C	5.236230	-1.172185	-0.584735
C	4.157016	2.532796	-0.662141
C	2.445728	-0.672541	0.577867
C	3.286798	3.488641	-0.333980
C	3.400694	4.873121	-0.897408
C	2.141802	3.277682	0.608439
C	0.571790	-1.982529	1.154110
C	-0.766731	-2.296689	0.597201
C	-1.888821	-1.416619	0.474436
C	-1.180837	-3.483592	0.099743
C	-2.884199	-2.142270	-0.085457
C	-4.281302	-1.814656	-0.483699
C	-4.680982	-0.448555	0.001751
C	-5.244420	-0.286051	1.262789
C	-4.458836	0.678176	-0.781440
C	-5.583709	0.973949	1.730475
C	-4.793764	1.941465	-0.316304
C	-5.357680	2.092462	0.941618
H	4.546237	1.003692	0.847966
H	2.260985	0.576280	-1.178945
H	4.212855	-0.669113	-3.109593
H	5.520229	0.475437	-2.822174
H	3.852919	1.040035	-2.882927
H	5.200900	-1.303785	0.493493
H	6.276165	-0.993915	-0.864180
H	4.929163	-2.111119	-1.048967
H	4.966911	2.789733	-1.339787
H	3.545630	5.609815	-0.103482
H	4.231334	4.965394	-1.595975
H	2.485972	5.159385	-1.422794
H	2.166494	4.019135	1.410614
H	1.185184	3.408650	0.095717
H	2.145015	2.293305	1.069678
H	0.487660	-1.510100	2.135991
H	1.162720	-2.892692	1.284261
H	-1.940975	-0.380622	0.766845
H	-0.690479	-4.437199	-0.013028
H	-4.963361	-2.569497	-0.081044
H	-4.380468	-1.870502	-1.572712
H	-5.417086	-1.155525	1.885851
H	-4.017485	0.566419	-1.764724
H	-6.025159	1.082429	2.712486
H	-4.616087	2.808541	-0.938914
H	-5.622610	3.076716	1.304605

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	1.335261
O1	C14	1.429296
O2	C10	1.204405
O3	C17	1.345415
O3	C18	1.351441
C4	C7	1.510272
C4	C6	1.520690
C4	C8	1.508955
C4	C5	1.492388
C5	H26	1.087999
C5	C9	1.486087
C5	C6	1.511266
C6	C10	1.479004
C6	H27	1.084097
C7	H29	1.092011
C7	H28	1.091051
C7	H30	1.089765
C8	H32	1.091483
C8	H31	1.086804
C8	H33	1.091512
C9	C11	1.333645
C9	H34	1.086808
C11	C13	1.497890
C11	C12	1.499069
C12	H37	1.093021
C12	H36	1.089253
C12	H35	1.092723
C13	H38	1.092633
C13	H40	1.087083
C13	H39	1.093231
C14	H41	1.092867
C14	H42	1.092947
C14	C15	1.483402
C15	C17	1.351920
C15	C16	1.431321
C16	C18	1.353081
C16	H43	1.077735
C17	H44	1.078209
C18	C19	1.489236
C19	H46	1.094944
C19	H45	1.094130
C19	C20	1.503874
C20	C22	1.390057
C20	C21	1.390714
C21	H47	1.083515
C21	C23	1.386163
C22	H48	1.083572
C22	C24	1.387237
C23	C25	1.387248
C23	H49	1.082124
C24	H50	1.082143
C24	C25	1.386784
C25	H51	1.081990

Total SCF energy

	Value	Units
Total Energy	-1079.73243867	Eh
Nuclear Repulsion	2056.23382216	Eh
Electronic Energy	-3135.96626084	Eh
One Electron Energy	-5550.60185724	Eh
Two Electron Energy	2414.63559641	Eh
Potential Energy	-2154.64151495	Eh
Kinetic Energy	1074.90907628	Eh
Virial Ratio	2.00448723
Dispersion correction	-0.022160745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.94905	-20.48456	-0.53550
y	17.75238	-17.35506	0.39732
z	-6.75731	6.24111	-0.51620
μ [Debye]			2.14340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73243867	Eh
Final Single Point Energy	-1079.75459942
Nuclear Repulsion	2056.23382216	Eh
Dispersion correction	-0.022160745	Eh

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