Resmethrin_RR_CONF1158_gas

Title:	Resmethrin_RR_CONF1158_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409643
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_CONF1158_gas
O	0.800028	-0.400868	-0.762096
O	2.066113	-0.216327	-2.593525
O	-2.535930	-2.839009	0.697244
C	3.532172	1.983162	-0.889433
C	4.308116	0.710806	-0.876847
C	2.835376	0.686109	-0.514672
C	3.723849	2.958605	0.247668
C	3.249893	2.657405	-2.209532
C	5.342386	0.422236	0.149885
C	1.891200	-0.002694	-1.420651
C	5.583816	-0.776051	0.683413
C	6.666103	-0.975027	1.700973
C	4.814053	-2.009271	0.321254
C	-0.151740	-1.164817	-1.508230
C	-1.237185	-1.579406	-0.586287
C	-2.289894	-0.771133	-0.051758
C	-1.446018	-2.820543	-0.090864
C	-3.046661	-1.588180	0.717132
C	-4.271130	-1.367161	1.534911
C	-4.859884	-0.007447	1.276330
C	-5.654456	0.209856	0.155057
C	-4.591418	1.061340	2.122360
C	-6.173499	1.466499	-0.112068
C	-5.108314	2.322113	1.858285
C	-5.900589	2.527783	0.739763
H	4.511376	0.304049	-1.864917
H	2.601993	0.579877	0.538593
H	3.907292	2.459868	1.199428
H	2.838966	3.585814	0.366970
H	4.571374	3.618261	0.049873
H	4.066123	3.340195	-2.453311
H	2.332819	3.247463	-2.158074
H	3.149716	1.952311	-3.030694
H	5.964352	1.257146	0.460746
H	6.259249	-1.377769	2.632077
H	7.409043	-1.695320	1.349659
H	7.184492	-0.046061	1.935399
H	4.072884	-1.837194	-0.455509
H	5.489606	-2.792591	-0.031259
H	4.298607	-2.415719	1.195416
H	0.333056	-2.038421	-1.951232
H	-0.546230	-0.564729	-2.331646
H	-2.459151	0.279147	-0.225046
H	-0.920898	-3.753929	-0.217742
H	-4.035815	-1.478796	2.598241
H	-5.007260	-2.143985	1.306322
H	-5.864725	-0.613495	-0.517384
H	-3.969804	0.907743	2.996446
H	-6.792440	1.618116	-0.986719
H	-4.891517	3.143461	2.528656
H	-6.305857	3.509383	0.532692

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	1.335250
O1	C14	1.430453
O2	C10	1.204934
O3	C18	1.351227
O3	C17	1.345126
C4	C6	1.519315
C4	C5	1.490348
C4	C8	1.508955
C4	C7	1.510373
C5	C6	1.516820
C5	H26	1.087680
C5	C9	1.485653
C6	C10	1.478755
C6	H27	1.084030
C7	H28	1.090063
C7	H29	1.091165
C7	H30	1.092047
C8	H32	1.091715
C8	H33	1.086968
C8	H31	1.091724
C9	C11	1.333729
C9	H34	1.086532
C11	C12	1.498788
C11	C13	1.498174
C12	H37	1.089339
C12	H36	1.092796
C12	H35	1.093017
C13	H39	1.092807
C13	H38	1.087337
C13	H40	1.093181
C14	H42	1.092585
C14	H41	1.092914
C14	C15	1.483258
C15	C16	1.430812
C15	C17	1.352581
C16	C18	1.353312
C16	H43	1.077852
C17	H44	1.078452
C18	C19	1.488938
C19	H45	1.094763
C19	H46	1.094347
C19	C20	1.504100
C20	C22	1.389297
C20	C21	1.391337
C21	C23	1.385609
C21	H47	1.083650
C22	H48	1.083523
C22	C24	1.387972
C23	C25	1.387955
C23	H49	1.082169
C24	C25	1.386034
C24	H50	1.082133
C25	H51	1.081970

Total SCF energy

	Value	Units
Total Energy	-1079.73248647	Eh
Nuclear Repulsion	2038.79699197	Eh
Electronic Energy	-3118.52947845	Eh
One Electron Energy	-5515.76544036	Eh
Two Electron Energy	2397.23596191	Eh
Potential Energy	-2154.63849633	Eh
Kinetic Energy	1074.90600986	Eh
Virial Ratio	2.00449014
Dispersion correction	-0.021975246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.43943	-26.66788	-0.22845
y	8.34824	-8.21678	0.13146
z	3.21626	-2.50005	0.71621
μ [Debye]			1.93983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73248647	Eh
Final Single Point Energy	-1079.75446172
Nuclear Repulsion	2038.79699197	Eh
Dispersion correction	-0.021975246	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License