Resmethrin_RR_CONF251_gas

Title:	Resmethrin_RR_CONF251_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445574
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_CONF251_gas
O	1.098392	-0.020970	0.972610
O	1.983118	-1.478076	-0.474550
O	-2.350108	-2.026559	-0.861674
C	2.913320	1.136659	-1.929657
C	4.050727	0.541080	-1.155395
C	2.726279	0.794772	-0.463546
C	2.937133	2.608603	-2.268995
C	2.260562	0.301922	-3.005070
C	5.241982	1.314363	-0.757748
C	1.918399	-0.362979	-0.021494
C	6.518141	0.943976	-0.888059
C	7.628612	1.841080	-0.427082
C	6.976250	-0.351858	-1.485626
C	0.265174	-1.052902	1.511952
C	-0.960390	-1.286767	0.699042
C	-2.262595	-0.741257	0.933574
C	-1.084395	-2.058351	-0.407732
C	-3.065481	-1.226735	-0.041901
C	-4.509885	-1.042294	-0.355927
C	-5.225286	-0.343706	0.767802
C	-5.648973	-1.061158	1.882215
C	-5.441071	1.028486	0.735305
C	-6.276938	-0.422426	2.939228
C	-6.068895	1.672884	1.792130
C	-6.487654	0.948814	2.897389
H	4.220886	-0.507641	-1.371471
H	2.683406	1.649033	0.203272
H	1.929045	2.965009	-2.486930
H	3.552237	2.785316	-3.153035
H	3.334666	3.226684	-1.465278
H	1.207333	0.567029	-3.118846
H	2.316513	-0.765165	-2.806177
H	2.753033	0.490762	-3.961031
H	5.051454	2.283793	-0.306485
H	8.302406	2.088884	-1.251337
H	7.256818	2.774826	-0.007083
H	8.238771	1.350352	0.335584
H	7.613009	-0.168247	-2.354715
H	7.583384	-0.912863	-0.770978
H	6.164080	-0.999036	-1.807910
H	-0.008098	-0.695489	2.503888
H	0.839166	-1.972720	1.631374
H	-2.559190	-0.082420	1.733721
H	-0.379984	-2.657086	-0.960312
H	-4.970321	-2.016882	-0.544655
H	-4.622088	-0.472140	-1.283801
H	-5.480608	-2.130806	1.922495
H	-5.113464	1.600308	-0.124753
H	-6.603239	-0.995514	3.797251
H	-6.231387	2.741911	1.750247
H	-6.978747	1.448982	3.721646

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	1.431791
O1	C10	1.333276
O2	C10	1.205359
O3	C17	1.345029
O3	C18	1.350372
C4	C7	1.510740
C4	C8	1.509766
C4	C6	1.517021
C4	C5	1.499297
C5	H26	1.084186
C5	C6	1.515644
C5	C9	1.474849
C6	C10	1.479347
C6	H27	1.084549
C7	H30	1.089044
C7	H28	1.091221
C7	H29	1.091379
C8	H31	1.092025
C8	H33	1.091810
C8	H32	1.086906
C9	C11	1.335196
C9	H34	1.086155
C11	C12	1.500147
C11	C13	1.498711
C12	H36	1.089271
C12	H37	1.093054
C12	H35	1.093070
C13	H40	1.087348
C13	H38	1.092928
C13	H39	1.092731
C14	C15	1.489135
C14	H42	1.090777
C14	H41	1.089201
C15	C16	1.431197
C15	C17	1.354868
C16	H43	1.078086
C16	C18	1.353465
C17	H44	1.077044
C18	C19	1.489609
C19	H45	1.094277
C19	H46	1.094813
C19	C20	1.504191
C20	C22	1.389435
C20	C21	1.391461
C21	H47	1.083566
C21	C23	1.385495
C22	H48	1.083516
C22	C24	1.387909
C23	C25	1.387966
C23	H49	1.082176
C24	H50	1.082117
C24	C25	1.386086
C25	H51	1.082007

Total SCF energy

	Value	Units
Total Energy	-1079.73376739	Eh
Nuclear Repulsion	2033.41484856	Eh
Electronic Energy	-3113.14861595	Eh
One Electron Energy	-5505.15483546	Eh
Two Electron Energy	2392.00621951	Eh
Potential Energy	-2154.63661682	Eh
Kinetic Energy	1074.90284943	Eh
Virial Ratio	2.00449428
Dispersion correction	-0.021833649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.33122	-28.39482	-0.06360
y	11.29674	-10.70977	0.58697
z	-9.21524	9.44234	0.22710
μ [Debye]			1.60789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73376739	Eh
Final Single Point Energy	-1079.75560104
Nuclear Repulsion	2033.41484856	Eh
Dispersion correction	-0.021833649	Eh

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