Resmethrin_RR_CONF97_octanol

Title:	Resmethrin_RR_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463103
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF97_octanol
O	1.545498	-1.991898	-0.484067
O	0.749665	-0.707242	-2.134802
O	-2.182030	-3.152192	1.379811
C	1.369942	1.492282	0.040953
C	2.323390	1.588134	-1.102405
C	2.118998	0.248702	-0.425031
C	1.775723	2.015899	1.397224
C	-0.109641	1.641767	-0.222939
C	3.631038	2.284568	-1.005187
C	1.402253	-0.831983	-1.124246
C	4.646763	2.114605	-1.855458
C	5.921999	2.887858	-1.715444
C	4.604923	1.155551	-3.004945
C	0.699547	-3.092189	-0.864429
C	-0.614172	-2.965679	-0.178623
C	-1.698424	-2.085615	-0.497273
C	-0.973904	-3.586213	0.970219
C	-2.618090	-2.234087	0.485245
C	-3.895223	-1.524796	0.775145
C	-3.640467	-0.114103	1.254643
C	-2.996918	0.114111	2.470018
C	-4.003864	0.978721	0.475188
C	-2.723406	1.405888	2.893687
C	-3.732481	2.274709	0.898171
C	-3.089555	2.492164	2.107484
H	1.842663	1.652380	-2.075076
H	2.902116	-0.085997	0.246391
H	1.594713	3.090842	1.466891
H	2.827210	1.840138	1.624263
H	1.186948	1.534200	2.180642
H	-0.696598	1.046499	0.480126
H	-0.399983	1.356980	-1.232003
H	-0.397819	2.686457	-0.088554
H	3.751663	3.000138	-0.196841
H	6.129345	3.471203	-2.616675
H	5.897343	3.575025	-0.869496
H	6.775251	2.217643	-1.580767
H	3.689871	0.566601	-3.045065
H	4.702921	1.684763	-3.956660
H	5.445889	0.458848	-2.955531
H	1.225638	-3.984615	-0.528957
H	0.597915	-3.148331	-1.948318
H	-1.776788	-1.415972	-1.338493
H	-0.488792	-4.331917	1.581310
H	-4.462891	-2.083432	1.523073
H	-4.508570	-1.498848	-0.127181
H	-2.705016	-0.725141	3.091166
H	-4.503447	0.817214	-0.472945
H	-2.222879	1.566035	3.840402
H	-4.023128	3.113840	0.278747
H	-2.875052	3.500558	2.437675

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	1.332573
O1	C14	1.439079
O2	C10	1.209403
O3	C17	1.347482
O3	C18	1.353999
C4	C5	1.491817
C4	C6	1.524702
C4	C7	1.509405
C4	C8	1.510348
C5	C9	1.484727
C5	H26	1.086883
C5	C6	1.514823
C6	H27	1.084484
C6	C10	1.473263
C7	H29	1.089983
C7	H28	1.092301
C7	H30	1.091986
C8	H31	1.092320
C8	H32	1.087939
C8	H33	1.092009
C9	H34	1.086285
C9	C11	1.335494
C11	C12	1.497916
C11	C13	1.497617
C12	H35	1.093390
C12	H37	1.093327
C12	H36	1.090153
C13	H38	1.088941
C13	H40	1.093188
C13	H39	1.093357
C14	H42	1.090090
C14	H41	1.088916
C14	C15	1.487344
C15	C17	1.354366
C15	C16	1.432359
C16	H43	1.078060
C16	C18	1.353946
C17	H44	1.079278
C18	C19	1.489364
C19	H46	1.091357
C19	C20	1.511580
C19	H45	1.092574
C20	C21	1.394049
C20	C22	1.390637
C21	C23	1.386720
C21	H47	1.084147
C22	H48	1.083801
C22	C24	1.390017
C23	H49	1.082794
C23	C25	1.390027
C24	C25	1.386751
C24	H50	1.082729
C25	H51	1.082541

Solvation input


CPCM Dielectric	-0.02349233Eh
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	-1079.75096191	Eh
Nuclear Repulsion	2176.96639358	Eh
Electronic Energy	-3256.71735548	Eh
One Electron Energy	-5793.42523419	Eh
Two Electron Energy	2536.70787870	Eh
Potential Energy	-2154.60932924	Eh
Kinetic Energy	1074.85836733	Eh
Virial Ratio	2.00455185
Dispersion correction	-0.026512592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.14251	-17.83494	0.30757
y	18.46946	-18.45644	0.01302
z	-3.82924	4.49773	0.66849
μ [Debye]			1.87067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75096191	Eh
Final Single Point Energy	-1079.7774745
CPCM Dielectric	-0.02349233	Eh
Nuclear Repulsion	2176.96639358	Eh
Dispersion correction	-0.026512592	Eh

Report data

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