Resmethrin_RR_CONF112_octanol

Title:	Resmethrin_RR_CONF112_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445438
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_CONF112_octanol
O	1.583978	-1.998885	-0.227970
O	0.930672	-0.822427	-2.014352
O	-2.374586	-2.837642	1.326406
C	1.586112	1.514445	0.014300
C	2.566400	1.474682	-1.112024
C	2.283697	0.205391	-0.332258
C	1.982328	2.131131	1.334562
C	0.119602	1.702086	-0.293621
C	3.900728	2.118074	-1.043201
C	1.534354	-0.893443	-0.968743
C	4.869312	1.973371	-1.952197
C	6.173750	2.699504	-1.822018
C	4.751348	1.094472	-3.159643
C	0.727076	-3.098352	-0.585217
C	-0.648633	-2.867621	-0.067819
C	-1.700432	-2.078728	-0.640239
C	-1.125241	-3.299444	1.123792
C	-2.718943	-2.089875	0.251235
C	-4.019830	-1.370712	0.303647
C	-3.877494	-0.066046	1.053985
C	-3.892165	-0.039427	2.446252
C	-3.668826	1.124018	0.362890
C	-3.695394	1.150720	3.132745
C	-3.475325	2.316521	1.047190
C	-3.483867	2.332619	2.435107
H	2.106785	1.479643	-2.096209
H	3.034552	-0.110603	0.383569
H	1.861957	3.216360	1.305909
H	3.013637	1.917346	1.614904
H	1.343199	1.752824	2.134803
H	-0.501954	1.190248	0.444171
H	-0.165172	1.343096	-1.280584
H	-0.130988	2.764218	-0.250484
H	4.091138	2.770185	-0.195880
H	6.364977	3.325089	-2.698269
H	6.203687	3.340085	-0.940429
H	7.009992	1.998070	-1.757861
H	5.587739	0.391851	-3.202927
H	3.831531	0.512011	-3.185619
H	4.800455	1.685080	-4.078591
H	1.176535	-3.967511	-0.107419
H	0.738653	-3.263499	-1.662803
H	-1.694079	-1.564036	-1.587420
H	-0.703240	-3.923895	1.896475
H	-4.780668	-2.000154	0.771567
H	-4.349484	-1.177379	-0.717882
H	-4.058481	-0.955588	3.000998
H	-3.654913	1.118707	-0.720972
H	-3.707717	1.154928	4.215403
H	-3.316269	3.233801	0.494223
H	-3.329966	3.260981	2.970283

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	1.439005
O1	C10	1.331619
O2	C10	1.209452
O3	C17	1.347285
O3	C18	1.354153
C4	C7	1.510093
C4	C5	1.493704
C4	C6	1.523269
C4	C8	1.510191
C5	C6	1.516264
C5	H26	1.086228
C5	C9	1.482943
C6	H27	1.084456
C6	C10	1.474471
C7	H29	1.089905
C7	H28	1.092260
C7	H30	1.091782
C8	H32	1.088148
C8	H33	1.092145
C8	H31	1.092084
C9	C11	1.336177
C9	H34	1.086028
C11	C12	1.498591
C11	C13	1.498100
C12	H36	1.090156
C12	H35	1.093499
C12	H37	1.093356
C13	H39	1.089036
C13	H38	1.093206
C13	H40	1.093478
C14	H41	1.088918
C14	H42	1.090229
C14	C15	1.487788
C15	C16	1.433980
C15	C17	1.354091
C16	H43	1.078007
C16	C18	1.353593
C17	H44	1.079381
C18	C19	1.487363
C19	H45	1.092713
C19	H46	1.090675
C19	C20	1.511761
C20	C21	1.392599
C20	C22	1.391908
C21	C23	1.387963
C21	H47	1.083861
C22	H48	1.083964
C22	C24	1.388442
C23	C25	1.388642
C23	H49	1.082736
C24	H50	1.082808
C24	C25	1.388037
C25	H51	1.082569

Solvation input


CPCM Dielectric	-0.02376330Eh
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	-1079.75220143	Eh
Nuclear Repulsion	2153.03983234	Eh
Electronic Energy	-3232.79203376	Eh
One Electron Energy	-5745.58188324	Eh
Two Electron Energy	2512.78984948	Eh
Potential Energy	-2154.60658704	Eh
Kinetic Energy	1074.85438561	Eh
Virial Ratio	2.00455672
Dispersion correction	-0.025223534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.38713	-19.07831	0.30882
y	18.08923	-18.05085	0.03839
z	-4.82549	5.42860	0.60311
μ [Debye]			1.72502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75220143	Eh
Final Single Point Energy	-1079.77742496
CPCM Dielectric	-0.0237633	Eh
Nuclear Repulsion	2153.03983234	Eh
Dispersion correction	-0.025223534	Eh

Report data

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