Resmethrin_RR_CONF957_octanol

Title:	Resmethrin_RR_CONF957_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416079
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_CONF957_octanol
O	0.794537	0.091258	-0.837436
O	1.810346	1.550701	-2.185865
O	-3.228663	-1.644854	-0.180633
C	4.020884	1.375992	0.054174
C	4.445526	0.582572	-1.145419
C	3.074471	0.348051	-0.543374
C	4.586849	1.037549	1.412285
C	3.760303	2.851937	-0.119772
C	5.452405	-0.494557	-1.069851
C	1.863503	0.743448	-1.286974
C	6.508208	-0.657845	-1.874026
C	7.445813	-1.812250	-1.681110
C	6.866324	0.248894	-3.011789
C	-0.474291	0.406003	-1.429137
C	-1.513767	-0.326683	-0.667015
C	-1.809252	-0.212679	0.730333
C	-2.407130	-1.213680	-1.160027
C	-2.857347	-1.034643	0.969536
C	-3.657879	-1.324404	2.187894
C	-5.013063	-0.658868	2.136538
C	-5.201368	0.599104	2.702005
C	-6.082545	-1.269001	1.486912
C	-6.432316	1.235501	2.621002
C	-7.313567	-0.633198	1.400798
C	-7.492158	0.621722	1.967421
H	4.428446	1.147082	-2.071705
H	2.959676	-0.554727	0.046919
H	5.571119	1.492793	1.541904
H	4.694494	-0.034103	1.575314
H	3.938588	1.424177	2.201334
H	2.982303	3.198463	0.564089
H	3.463101	3.120425	-1.130913
H	4.669271	3.411794	0.110300
H	5.308952	-1.224583	-0.278159
H	7.500885	-2.429097	-2.582409
H	8.463699	-1.464358	-1.484512
H	7.146024	-2.455445	-0.853468
H	6.849021	-0.295678	-3.959762
H	6.209605	1.110570	-3.113371
H	7.885767	0.625698	-2.894347
H	-0.486617	0.113057	-2.481503
H	-0.644866	1.483906	-1.377140
H	-1.307000	0.407278	1.456770
H	-2.570510	-1.615586	-2.148209
H	-3.097615	-0.963921	3.051464
H	-3.772412	-2.404684	2.312215
H	-4.377769	1.085046	3.212539
H	-5.955799	-2.251464	1.047313
H	-6.563634	2.211649	3.070842
H	-8.135659	-1.120091	0.891522
H	-8.452390	1.117384	1.902633

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	1.434956
O1	C10	1.330460
O2	C10	1.209334
O3	C18	1.353928
O3	C17	1.349089
C4	C5	1.499620
C4	C7	1.509744
C4	C8	1.508832
C4	C6	1.519679
C5	H26	1.084882
C5	C9	1.476388
C5	C6	1.515668
C6	H27	1.084727
C6	C10	1.475033
C7	H28	1.092170
C7	H30	1.091935
C7	H29	1.089314
C8	H32	1.087576
C8	H31	1.092259
C8	H33	1.092060
C9	H34	1.086413
C9	C11	1.337191
C11	C12	1.499657
C11	C13	1.498308
C12	H36	1.093513
C12	H35	1.093560
C12	H37	1.090213
C13	H38	1.093394
C13	H39	1.088156
C13	H40	1.093178
C14	C15	1.482622
C14	H41	1.092448
C14	H42	1.092554
C15	C16	1.432791
C15	C17	1.352007
C16	H43	1.079034
C16	C18	1.353272
C17	H44	1.079224
C18	C19	1.486341
C19	H46	1.093425
C19	H45	1.090686
C19	C20	1.510662
C20	C22	1.392145
C20	C21	1.392015
C21	C23	1.388091
C21	H47	1.084020
C22	C24	1.388192
C22	H48	1.083764
C23	H49	1.082804
C23	C25	1.388221
C24	H50	1.082711
C24	C25	1.388445
C25	H51	1.082554

Solvation input


CPCM Dielectric	-0.02649996Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.75594969	Eh
Nuclear Repulsion	1990.42217658	Eh
Electronic Energy	-3070.17812628	Eh
One Electron Energy	-5419.75078007	Eh
Two Electron Energy	2349.57265379	Eh
Potential Energy	-2154.61545976	Eh
Kinetic Energy	1074.85951007	Eh
Virial Ratio	2.00455542
Dispersion correction	-0.020915091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.41142	-34.11901	0.29241
y	4.08948	-4.48223	-0.39275
z	-0.74123	1.64933	0.90811
μ [Debye]			2.62238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75594969	Eh
Final Single Point Energy	-1079.77686478
CPCM Dielectric	-0.02649996	Eh
Nuclear Repulsion	1990.42217658	Eh
Dispersion correction	-0.020915091	Eh

Report data

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