Resmethrin_RR_CONF875_octanol

Title:	Resmethrin_RR_CONF875_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409277
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_CONF875_octanol
O	1.693007	-2.165000	-0.115226
O	1.292409	-0.394470	1.189980
O	-2.536367	-3.113750	-0.876773
C	3.903424	0.684932	-0.197381
C	2.692172	1.306824	-0.820945
C	2.764810	-0.196395	-0.686294
C	5.175102	0.613283	-1.006053
C	4.149439	0.890681	1.276168
C	2.710033	1.917201	-2.174004
C	1.847648	-0.891269	0.237667
C	2.805210	3.226927	-2.418372
C	2.774520	3.763823	-3.816834
C	2.943794	4.261005	-1.343596
C	0.784653	-2.986008	0.639922
C	-0.623319	-2.794842	0.200854
C	-1.543757	-1.755813	0.562765
C	-1.290036	-3.584805	-0.672636
C	-2.684813	-1.996774	-0.124963
C	-3.987227	-1.282282	-0.228232
C	-4.107129	-0.214258	0.823555
C	-3.557030	1.048032	0.618546
C	-4.733130	-0.484259	2.036536
C	-3.627096	2.019539	1.607462
C	-4.810572	0.486911	3.025330
C	-4.254624	1.741264	2.814435
H	2.025352	1.782444	-0.107043
H	2.981497	-0.746151	-1.596243
H	5.835580	-0.165297	-0.618961
H	5.714892	1.561354	-0.951390
H	4.993428	0.398661	-2.059058
H	4.785469	1.766869	1.419046
H	4.669836	0.035507	1.713061
H	3.238341	1.056535	1.846524
H	2.627781	1.239642	-3.019383
H	1.951539	4.471941	-3.947238
H	3.691608	4.311971	-4.048904
H	2.657345	2.974407	-4.559458
H	3.047160	3.836724	-0.345921
H	3.819757	4.888431	-1.527774
H	2.081804	4.933844	-1.334406
H	0.903526	-2.802783	1.708663
H	1.107394	-4.006680	0.438462
H	-1.370219	-0.942625	1.247803
H	-1.014964	-4.484936	-1.201328
H	-4.807520	-1.998929	-0.131275
H	-4.082591	-0.839577	-1.225214
H	-3.066548	1.272646	-0.321679
H	-5.164272	-1.463522	2.209531
H	-3.192676	2.995918	1.433960
H	-5.304709	0.262418	3.962142
H	-4.312368	2.498885	3.585560

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	1.330728
O1	C14	1.438544
O2	C10	1.209132
O3	C17	1.347926
O3	C18	1.354581
C4	C8	1.508046
C4	C7	1.508724
C4	C6	1.520597
C4	C5	1.497569
C5	C6	1.510985
C5	H26	1.086517
C5	C9	1.484469
C6	H27	1.084985
C6	C10	1.475717
C7	H29	1.092337
C7	H28	1.091906
C7	H30	1.089903
C8	H32	1.092250
C8	H33	1.087618
C8	H31	1.092087
C9	C11	1.335723
C9	H34	1.086516
C11	C12	1.498297
C11	C13	1.497887
C12	H36	1.093331
C12	H37	1.090137
C12	H35	1.093496
C13	H39	1.093113
C13	H38	1.089061
C13	H40	1.093537
C14	C15	1.487182
C14	H41	1.090830
C14	H42	1.089275
C15	C16	1.434492
C15	C17	1.353343
C16	H43	1.077343
C16	C18	1.353898
C17	H44	1.079544
C18	C19	1.489109
C19	H45	1.093556
C19	C20	1.503764
C19	H46	1.095014
C20	C21	1.392126
C20	C22	1.391438
C21	C23	1.388053
C21	H47	1.083996
C22	C24	1.388122
C22	H48	1.083867
C23	C25	1.388529
C23	H49	1.082654
C24	H50	1.082675
C24	C25	1.388149
C25	H51	1.082570

Solvation input


CPCM Dielectric	-0.02422278Eh
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	-1079.75341320	Eh
Nuclear Repulsion	2090.94980533	Eh
Electronic Energy	-3170.70321853	Eh
One Electron Energy	-5621.44088496	Eh
Two Electron Energy	2450.73766643	Eh
Potential Energy	-2154.61426232	Eh
Kinetic Energy	1074.86084912	Eh
Virial Ratio	2.00455181
Dispersion correction	-0.022644155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.41227	-21.92188	0.49038
y	21.22617	-21.23840	-0.01224
z	-6.96306	6.33676	-0.62630
μ [Debye]			2.02209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7534132	Eh
Final Single Point Energy	-1079.77605736
CPCM Dielectric	-0.02422278	Eh
Nuclear Repulsion	2090.94980533	Eh
Dispersion correction	-0.022644155	Eh

Report data

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