Resmethrin_RR_CONF98_gas

Title:	Resmethrin_RR_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462865
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_CONF98_gas
O	1.596539	-2.026349	-0.518745
O	0.724391	-0.778348	-2.161684
O	-2.174374	-2.962364	1.377300
C	1.377122	1.396135	0.058897
C	2.208924	1.585585	-1.167694
C	2.150897	0.222442	-0.526428
C	1.889750	1.909640	1.382262
C	-0.126696	1.460509	-0.058468
C	3.466253	2.377483	-1.152570
C	1.417221	-0.879548	-1.181671
C	4.560825	2.101213	-1.862647
C	5.772355	2.981914	-1.804478
C	4.674870	0.916200	-2.771935
C	0.727008	-3.117043	-0.842195
C	-0.592304	-2.930956	-0.178375
C	-1.676878	-2.097351	-0.597426
C	-0.961945	-3.425529	1.026822
C	-2.602293	-2.146184	0.388076
C	-3.871460	-1.400095	0.608088
C	-3.613183	-0.028560	1.190239
C	-3.109792	0.109128	2.481349
C	-3.833741	1.116264	0.435085
C	-2.832291	1.363260	3.000897
C	-3.558541	2.374226	0.953406
C	-3.054973	2.501317	2.237774
H	1.633423	1.654658	-2.087903
H	3.013451	-0.087583	0.053310
H	1.611932	2.956486	1.523195
H	2.974256	1.839781	1.466901
H	1.452852	1.340784	2.204603
H	-0.615840	0.850782	0.703648
H	-0.489943	1.133942	-1.030094
H	-0.461646	2.488950	0.087847
H	3.468616	3.271599	-0.534934
H	5.635873	3.821445	-1.123838
H	6.650574	2.420876	-1.475012
H	6.013611	3.385107	-2.791093
H	4.902275	1.236691	-3.791759
H	5.497644	0.266176	-2.462981
H	3.767469	0.317522	-2.808095
H	1.231272	-4.003454	-0.458889
H	0.623211	-3.223789	-1.922574
H	-1.735016	-1.518877	-1.503889
H	-0.479054	-4.096159	1.719416
H	-4.530344	-1.973639	1.264835
H	-4.393759	-1.301009	-0.344936
H	-2.928321	-0.772550	3.084101
H	-4.221545	1.026270	-0.572697
H	-2.441620	1.453655	4.006139
H	-3.736356	3.254668	0.349708
H	-2.837960	3.480500	2.643887

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	1.431893
O1	C10	1.336704
O2	C10	1.204442
O3	C17	1.344374
O3	C18	1.351972
C4	C7	1.509228
C4	C5	1.494092
C4	C6	1.522790
C4	C8	1.509764
C5	C9	1.486004
C5	H26	1.087546
C5	C6	1.507564
C6	H27	1.084533
C6	C10	1.477161
C7	H29	1.090045
C7	H28	1.092214
C7	H30	1.091202
C8	H31	1.091719
C8	H32	1.087498
C8	H33	1.091463
C9	H34	1.086703
C9	C11	1.333650
C11	C12	1.498941
C11	C13	1.498021
C12	H37	1.092785
C12	H36	1.092968
C12	H35	1.089362
C13	H38	1.092917
C13	H39	1.093133
C13	H40	1.087704
C14	H42	1.090590
C14	H41	1.089463
C14	C15	1.488580
C15	C17	1.354155
C15	C16	1.430665
C16	H43	1.076888
C16	C18	1.352772
C17	H44	1.078246
C18	C19	1.488569
C19	H46	1.091269
C19	C20	1.512189
C19	H45	1.092885
C20	C21	1.392597
C20	C22	1.389074
C21	C23	1.385563
C21	H47	1.083327
C22	H48	1.083566
C22	C24	1.388114
C23	H49	1.082269
C23	C25	1.388207
C24	C25	1.385400
C24	H50	1.082242
C25	H51	1.082045

Total SCF energy

	Value	Units
Total Energy	-1079.72981460	Eh
Nuclear Repulsion	2189.83191007	Eh
Electronic Energy	-3269.56172467	Eh
One Electron Energy	-5818.19835709	Eh
Two Electron Energy	2548.63663242	Eh
Potential Energy	-2154.64290149	Eh
Kinetic Energy	1074.91308690	Eh
Virial Ratio	2.00448104
Dispersion correction	-0.027200295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.17692	-18.00740	0.16952
y	17.67039	-17.62111	0.04929
z	-3.20744	3.68618	0.47874
μ [Debye]			1.29695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7298146	Eh
Final Single Point Energy	-1079.75701489
Nuclear Repulsion	2189.83191007	Eh
Dispersion correction	-0.027200295	Eh

Report data

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