Resmethrin_RS_CONF5_gas

Title:	Resmethrin_RS_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409030
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_RS_CONF5_gas
O	2.351910	1.380019	0.264100
O	2.008811	1.515588	-1.937552
O	-1.887221	1.980448	1.381647
C	4.159931	-0.996484	-0.182779
C	2.785686	-1.574308	-0.214032
C	3.133317	-0.379123	-1.108601
C	4.676496	-0.288364	1.046574
C	5.248568	-1.772681	-0.891279
C	1.837580	-1.475379	0.920465
C	2.451435	0.926838	-0.983306
C	0.515885	-1.591171	0.788100
C	-0.397713	-1.545001	1.971825
C	-0.136559	-1.765917	-0.555536
C	1.605076	2.579203	0.481300
C	0.140665	2.325047	0.547981
C	-0.781258	2.128794	-0.530023
C	-0.597552	2.221789	1.677414
C	-1.993246	1.921662	0.034174
C	-3.333422	1.610872	-0.532709
C	-3.659995	0.135515	-0.490689
C	-3.691693	-0.614676	-1.660132
C	-3.914449	-0.504678	0.718935
C	-3.967364	-1.974430	-1.626648
C	-4.183816	-1.863762	0.756966
C	-4.210223	-2.604548	-0.416471
H	2.682814	-2.490901	-0.791475
H	3.261866	-0.624954	-2.156318
H	5.180113	-1.010432	1.692496
H	5.410955	0.470122	0.770726
H	3.904564	0.198184	1.633059
H	4.873892	-2.289992	-1.775340
H	6.055299	-1.111115	-1.212346
H	5.678444	-2.524896	-0.227200
H	2.255280	-1.337821	1.912250
H	0.146836	-1.411314	2.906230
H	-0.984069	-2.464468	2.048112
H	-1.117818	-0.730015	1.873739
H	0.106915	-0.941586	-1.228389
H	-1.222045	-1.808192	-0.474940
H	0.191767	-2.685310	-1.046513
H	1.841055	3.318407	-0.285493
H	1.964009	2.959143	1.437528
H	-0.553198	2.135693	-1.582650
H	-0.344353	2.301250	2.722561
H	-3.352785	1.960320	-1.565845
H	-4.101342	2.179232	-0.000116
H	-3.496056	-0.132541	-2.610537
H	-3.898366	0.062769	1.641406
H	-3.988854	-2.541325	-2.548197
H	-4.376316	-2.345734	1.706704
H	-4.421959	-3.665181	-0.386807

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	1.429328
O1	C10	1.330902
O2	C10	1.205458
O3	C17	1.344979
O3	C18	1.352916
C4	C6	1.514007
C4	C7	1.509829
C4	C5	1.491109
C4	C8	1.513137
C5	C9	1.481815
C5	H26	1.088194
C5	C6	1.532830
C6	C10	1.478579
C6	H27	1.083821
C7	H30	1.084699
C7	H29	1.091248
C7	H28	1.091892
C8	H32	1.091590
C8	H33	1.091614
C8	H31	1.090668
C9	H34	1.084912
C9	C11	1.333344
C11	C12	1.495994
C11	C13	1.503854
C12	H37	1.091959
C12	H36	1.093185
C12	H35	1.089733
C13	H38	1.091573
C13	H39	1.089295
C13	H40	1.092767
C14	H42	1.089752
C14	C15	1.487797
C14	H41	1.090908
C15	C17	1.353235
C15	C16	1.431974
C16	H43	1.077071
C16	C18	1.352825
C17	H44	1.078312
C18	C19	1.487958
C19	H46	1.093796
C19	C20	1.511653
C19	H45	1.090807
C20	C22	1.392043
C20	C21	1.389744
C21	C23	1.387821
C21	H47	1.083512
C22	H48	1.083147
C22	C24	1.386043
C23	H49	1.082166
C23	C25	1.385842
C24	H50	1.082292
C24	C25	1.387954
C25	H51	1.081968

Total SCF energy

	Value	Units
Total Energy	-1079.72508299	Eh
Nuclear Repulsion	2258.47697970	Eh
Electronic Energy	-3338.20206269	Eh
One Electron Energy	-5955.46840265	Eh
Two Electron Energy	2617.26633996	Eh
Potential Energy	-2154.63569348	Eh
Kinetic Energy	1074.91061049	Eh
Virial Ratio	2.00447895
Dispersion correction	-0.030611136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.04155	-11.12113	-0.07958
y	-13.71179	13.40214	-0.30965
z	2.67076	-2.11989	0.55088
μ [Debye]			1.61895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72508299	Eh
Final Single Point Energy	-1079.75569413
Nuclear Repulsion	2258.4769797	Eh
Dispersion correction	-0.030611136	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License