Resmethrin_RR_CONF784_gas

Title:	Resmethrin_RR_CONF784_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445482
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_CONF784_gas
O	1.149071	-1.784343	-1.489905
O	0.411186	0.326050	-1.393391
O	-1.668906	-3.104953	1.538868
C	3.038848	0.639782	0.301168
C	3.233956	1.240628	-1.060740
C	2.709298	-0.167610	-0.942321
C	4.252080	0.194533	1.081701
C	1.930866	1.170310	1.177878
C	4.579979	1.459516	-1.637342
C	1.306220	-0.472791	-1.297376
C	5.155716	2.641043	-1.865103
C	6.521678	2.731338	-2.476877
C	4.518370	3.957977	-1.542294
C	-0.182857	-2.265083	-1.695117
C	-0.943809	-2.351798	-0.417482
C	-1.867881	-1.406785	0.132266
C	-0.871134	-3.356046	0.487751
C	-2.278616	-1.918153	1.316599
C	-3.210031	-1.435650	2.374657
C	-4.095132	-0.325875	1.877135
C	-5.265341	-0.618330	1.183702
C	-3.752722	1.005818	2.077609
C	-6.079111	0.396632	0.706927
C	-4.563626	2.025736	1.600123
C	-5.729882	1.723751	0.914542
H	2.476284	1.966326	-1.338964
H	3.409507	-0.966072	-1.164062
H	4.703078	1.042975	1.599512
H	5.022387	-0.246719	0.450611
H	3.973493	-0.546121	1.833146
H	1.536217	0.384333	1.824907
H	1.100219	1.578952	0.608491
H	2.319171	1.962596	1.820588
H	5.141144	0.567075	-1.900095
H	7.212070	3.270487	-1.823283
H	6.947468	1.748646	-2.676518
H	6.494145	3.281202	-3.421181
H	5.146675	4.526431	-0.851926
H	4.412500	4.571214	-2.440608
H	3.536305	3.860728	-1.084920
H	-0.049907	-3.254181	-2.132054
H	-0.709984	-1.643842	-2.420428
H	-2.175634	-0.472241	-0.306533
H	-0.313756	-4.279037	0.508980
H	-2.641186	-1.095730	3.246339
H	-3.822698	-2.271678	2.724451
H	-5.541077	-1.652835	1.015941
H	-2.841536	1.248671	2.611347
H	-6.988665	0.151896	0.173911
H	-4.283180	3.057721	1.765705
H	-6.365250	2.517751	0.545070

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	1.334890
O1	C14	1.430823
O2	C10	1.203516
O3	C18	1.352643
O3	C17	1.343255
C4	C5	1.501292
C4	C6	1.518799
C4	C8	1.509207
C4	C7	1.509772
C5	C9	1.480594
C5	H26	1.085409
C5	C6	1.507456
C6	C10	1.479131
C6	H27	1.084898
C7	H29	1.089197
C7	H30	1.091260
C7	H28	1.091504
C8	H32	1.086814
C8	H31	1.091858
C8	H33	1.091592
C9	C11	1.333924
C9	H34	1.086460
C11	C12	1.499424
C11	C13	1.498243
C12	H35	1.092935
C12	H36	1.089421
C12	H37	1.093078
C13	H40	1.087704
C13	H38	1.092939
C13	H39	1.092811
C14	H42	1.090816
C14	H41	1.089451
C14	C15	1.489604
C15	C16	1.431496
C15	C17	1.353973
C16	C18	1.353826
C16	H43	1.077325
C17	H44	1.078440
C18	C19	1.489909
C19	H45	1.094970
C19	H46	1.093919
C19	C20	1.504172
C20	C21	1.391319
C20	C22	1.389547
C21	C23	1.385527
C21	H47	1.083686
C22	H48	1.083565
C22	C24	1.387729
C23	C25	1.387916
C23	H49	1.082262
C24	H50	1.082155
C24	C25	1.386135
C25	H51	1.081960

Total SCF energy

	Value	Units
Total Energy	-1079.73210409	Eh
Nuclear Repulsion	2081.62369718	Eh
Electronic Energy	-3161.35580127	Eh
One Electron Energy	-5601.73998531	Eh
Two Electron Energy	2440.38418404	Eh
Potential Energy	-2154.64064697	Eh
Kinetic Energy	1074.90854288	Eh
Virial Ratio	2.00448742
Dispersion correction	-0.022760103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.47506	-25.12385	0.35121
y	17.69090	-17.78404	-0.09313
z	-1.17885	1.35233	0.17348
μ [Debye]			1.02343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73210409	Eh
Final Single Point Energy	-1079.75486419
Nuclear Repulsion	2081.62369718	Eh
Dispersion correction	-0.022760103	Eh

Report data

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