Resmethrin_RR_CONF47_octanol

Title:	Resmethrin_RR_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416179
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_CONF47_octanol
O	1.664296	-2.163624	-0.192084
O	0.983400	-1.054878	-2.013752
O	-2.177061	-3.322576	1.497914
C	1.436565	1.335734	0.010923
C	2.466044	1.353090	-1.082598
C	2.226955	0.076031	-0.311859
C	1.741763	1.987365	1.338100
C	-0.019534	1.446628	-0.373512
C	3.764887	2.042664	-0.942300
C	1.562602	-1.074768	-0.952741
C	4.293340	2.919087	-1.802539
C	5.640972	3.526158	-1.550615
C	3.637310	3.366670	-3.074123
C	0.866031	-3.313016	-0.525727
C	-0.491009	-3.164723	0.064851
C	-1.546181	-2.291518	-0.354769
C	-0.939499	-3.762341	1.194186
C	-2.539739	-2.421030	0.555869
C	-3.838641	-1.711122	0.727052
C	-3.622478	-0.254309	1.065477
C	-3.034346	0.109040	2.276300
C	-3.966379	0.745710	0.162986
C	-2.797196	1.442044	2.575561
C	-3.729938	2.083084	0.460259
C	-3.144602	2.435156	1.667013
H	2.041574	1.351440	-2.080865
H	2.970326	-0.189444	0.432467
H	1.567065	3.064160	1.284462
H	2.770417	1.834029	1.662509
H	1.089276	1.587518	2.117249
H	-0.654337	0.901527	0.329021
H	-0.229093	1.078614	-1.375587
H	-0.324094	2.494782	-0.344301
H	4.341314	1.797897	-0.054381
H	6.103552	3.144375	-0.640248
H	6.322562	3.326999	-2.382285
H	5.573130	4.614000	-1.463408
H	3.679804	4.455036	-3.163768
H	4.165232	2.966458	-3.944710
H	2.592283	3.072900	-3.157838
H	1.387358	-4.161253	-0.084656
H	0.833546	-3.461823	-1.605199
H	-1.558150	-1.638363	-1.212319
H	-0.504556	-4.493912	1.857975
H	-4.419980	-2.200767	1.511731
H	-4.423828	-1.791597	-0.190922
H	-2.756411	-0.657254	2.991278
H	-4.423013	0.479251	-0.783189
H	-2.339139	1.707407	3.520189
H	-4.004116	2.848634	-0.254549
H	-2.957933	3.475841	1.899493

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	1.332122
O1	C14	1.438627
O2	C10	1.208973
O3	C17	1.348037
O3	C18	1.353429
C4	C5	1.501971
C4	C6	1.521761
C4	C7	1.509691
C4	C8	1.510070
C5	H26	1.084765
C5	C6	1.510656
C5	C9	1.477223
C6	C10	1.475274
C6	H27	1.084942
C7	H29	1.089441
C7	H28	1.092192
C7	H30	1.092104
C8	H31	1.092549
C8	H33	1.091896
C8	H32	1.087890
C9	C11	1.336933
C9	H34	1.086545
C11	C12	1.499371
C11	C13	1.499210
C12	H37	1.093439
C12	H35	1.090186
C12	H36	1.093574
C13	H39	1.093980
C13	H38	1.092878
C13	H40	1.088756
C14	H42	1.090164
C14	H41	1.088959
C14	C15	1.487391
C15	C16	1.432465
C15	C17	1.354137
C16	H43	1.078029
C16	C18	1.353954
C17	H44	1.079346
C18	C19	1.490107
C19	C20	1.511146
C19	H46	1.091603
C19	H45	1.092441
C20	C21	1.394279
C20	C22	1.390250
C21	C23	1.386613
C21	H47	1.084273
C22	H48	1.083864
C22	C24	1.390268
C23	H49	1.082846
C23	C25	1.390116
C24	C25	1.386661
C24	H50	1.082678
C25	H51	1.082551

Solvation input


CPCM Dielectric	-0.02452973Eh
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	-1079.75231727	Eh
Nuclear Repulsion	2167.25595826	Eh
Electronic Energy	-3247.00827553	Eh
One Electron Energy	-5773.91444415	Eh
Two Electron Energy	2526.90616862	Eh
Potential Energy	-2154.60194262	Eh
Kinetic Energy	1074.84962535	Eh
Virial Ratio	2.00456128
Dispersion correction	-0.026025039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.80212	-15.68436	0.11776
y	23.65632	-23.39712	0.25919
z	-4.61183	5.32014	0.70830
μ [Debye]			1.94035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75231727	Eh
Final Single Point Energy	-1079.77834231
CPCM Dielectric	-0.02452973	Eh
Nuclear Repulsion	2167.25595826	Eh
Dispersion correction	-0.026025039	Eh

Report data

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