Resmethrin_RR_CONF803_octanol

Title:	Resmethrin_RR_CONF803_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409288
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_CONF803_octanol
O	1.341483	-1.506408	-1.169926
O	0.649840	0.597581	-1.482132
O	-1.741762	-1.617499	1.686566
C	3.212597	1.188215	0.280455
C	3.460763	1.525815	-1.149038
C	2.902286	0.160041	-0.800533
C	4.381983	0.842896	1.169972
C	2.095927	1.883950	1.019457
C	4.827488	1.643725	-1.721043
C	1.521957	-0.182130	-1.181081
C	5.154063	1.339004	-2.979789
C	6.553814	1.504089	-3.486748
C	4.173395	0.811271	-3.981241
C	0.048559	-2.009579	-1.493825
C	-0.889442	-1.909759	-0.341619
C	-2.296141	-2.174198	-0.379901
C	-0.611971	-1.580680	0.940244
C	-2.759329	-1.981909	0.877996
C	-4.118384	-2.045657	1.472350
C	-4.613389	-0.683197	1.898008
C	-4.881377	0.293736	0.941048
C	-4.790789	-0.372060	3.241020
C	-5.321330	1.552439	1.319631
C	-5.231214	0.889251	3.624149
C	-5.497949	1.854676	2.664873
H	2.720883	2.194217	-1.583713
H	3.599076	-0.669441	-0.846152
H	4.834100	1.747842	1.581952
H	5.161902	0.290094	0.646061
H	4.053041	0.229323	2.011016
H	1.294712	2.228426	0.368771
H	2.491628	2.760797	1.536479
H	1.657736	1.230448	1.776913
H	5.602961	2.029863	-1.064913
H	7.232119	1.870171	-2.715943
H	6.949041	0.556013	-3.861354
H	6.588345	2.204274	-4.325805
H	4.466325	-0.185956	-4.321345
H	3.155649	0.747182	-3.599863
H	4.154767	1.444335	-4.872353
H	0.210357	-3.053224	-1.768124
H	-0.361297	-1.505798	-2.372546
H	-2.883053	-2.462399	-1.238347
H	0.294720	-1.308483	1.457883
H	-4.126030	-2.726443	2.328003
H	-4.789265	-2.474355	0.725311
H	-4.742109	0.067314	-0.110167
H	-4.584973	-1.121534	3.996329
H	-5.527416	2.299839	0.563880
H	-5.364802	1.115988	4.674417
H	-5.841058	2.837780	2.960965

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	1.336566
O1	C14	1.424691
O2	C10	1.207961
O3	C18	1.349823
O3	C17	1.354540
C4	C6	1.523801
C4	C7	1.509288
C4	C5	1.489634
C4	C8	1.509014
C5	H26	1.087716
C5	C9	1.486280
C5	C6	1.516143
C6	H27	1.084268
C6	C10	1.472143
C7	H30	1.091801
C7	H29	1.090113
C7	H28	1.092275
C8	H31	1.088118
C8	H33	1.092161
C8	H32	1.092132
C9	C11	1.335645
C9	H34	1.086723
C11	C12	1.497853
C11	C13	1.497704
C12	H37	1.093375
C12	H35	1.090071
C12	H36	1.093335
C13	H38	1.093591
C13	H39	1.088744
C13	H40	1.093251
C14	H42	1.092670
C14	H41	1.091152
C14	C15	1.489090
C15	C16	1.431850
C15	C17	1.352204
C16	H43	1.079099
C16	C18	1.354187
C17	H44	1.078949
C18	C19	1.484706
C19	H46	1.091756
C19	H45	1.093467
C19	C20	1.510798
C20	C21	1.393552
C20	C22	1.389949
C21	H47	1.084304
C21	C23	1.386080
C22	C24	1.389844
C22	H48	1.083773
C23	C25	1.390042
C23	H49	1.082699
C24	C25	1.386868
C24	H50	1.082736
C25	H51	1.082538

Solvation input


CPCM Dielectric	-0.02691163Eh
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	-1079.75292181	Eh
Nuclear Repulsion	2073.63777571	Eh
Electronic Energy	-3153.39069751	Eh
One Electron Energy	-5586.69853983	Eh
Two Electron Energy	2433.30784231	Eh
Potential Energy	-2154.60905832	Eh
Kinetic Energy	1074.85613651	Eh
Virial Ratio	2.00455576
Dispersion correction	-0.023027790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.75262	-24.19059	0.56203
y	9.62322	-10.43959	-0.81636
z	-7.54525	7.33970	-0.20555
μ [Debye]			2.57285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75292181	Eh
Final Single Point Energy	-1079.7759496
CPCM Dielectric	-0.02691163	Eh
Nuclear Repulsion	2073.63777571	Eh
Dispersion correction	-0.023027790	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License