Resmethrin_RR_CONF601_octanol

Title:	Resmethrin_RR_CONF601_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405196
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_CONF601_octanol
O	1.318071	-1.400286	-1.162002
O	2.187758	-1.677755	0.877889
O	-2.074676	-2.518614	1.356576
C	1.553134	1.607997	-0.237720
C	2.386323	1.266980	-1.429628
C	2.483019	0.404128	-0.188581
C	1.948134	2.767183	0.644173
C	0.057994	1.405068	-0.312475
C	3.559805	2.075155	-1.851855
C	1.988281	-0.982595	-0.092245
C	4.576793	1.603701	-2.578402
C	5.714794	2.482687	-2.998145
C	4.663524	0.180999	-3.039815
C	0.649164	-2.671478	-1.080666
C	-0.615099	-2.539423	-0.311896
C	-1.831223	-1.929100	-0.760754
C	-0.829457	-2.873074	0.982081
C	-2.680233	-1.939000	0.292566
C	-4.036802	-1.371296	0.502575
C	-3.965717	-0.100268	1.316926
C	-3.584504	1.095264	0.711848
C	-4.223064	-0.108067	2.683513
C	-3.466531	2.259614	1.456104
C	-4.104731	1.056639	3.432100
C	-3.725340	2.243252	2.821266
H	1.829861	0.815554	-2.246150
H	3.363857	0.554344	0.426297
H	3.028382	2.865322	0.752820
H	1.528914	2.643906	1.644804
H	1.565931	3.708133	0.242229
H	-0.347382	1.092772	0.652199
H	-0.236702	0.667262	-1.056162
H	-0.428566	2.344843	-0.582913
H	3.571122	3.122919	-1.565024
H	6.664239	2.107503	-2.606787
H	5.817166	2.502298	-4.086613
H	5.591526	3.509809	-2.654352
H	3.907062	-0.464141	-2.595121
H	4.553380	0.119835	-4.126355
H	5.643329	-0.243668	-2.807167
H	1.307072	-3.428284	-0.652709
H	0.452917	-2.943770	-2.116544
H	-2.035783	-1.527291	-1.741297
H	-0.216000	-3.355655	1.726916
H	-4.685285	-2.100024	0.995327
H	-4.472869	-1.167600	-0.476658
H	-3.374017	1.114374	-0.351770
H	-4.521382	-1.030250	3.168561
H	-3.171351	3.180987	0.969827
H	-4.307986	1.034985	4.495344
H	-3.632981	3.150797	3.404083

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	1.438743
O1	C10	1.329672
O2	C10	1.210041
O3	C17	1.347761
O3	C18	1.354536
C4	C5	1.493701
C4	C7	1.509130
C4	C6	1.521973
C4	C8	1.510699
C5	C9	1.486096
C5	H26	1.086344
C5	C6	1.514616
C6	H27	1.084673
C6	C10	1.475482
C7	H30	1.092257
C7	H28	1.090124
C7	H29	1.091881
C8	H31	1.091996
C8	H32	1.088243
C8	H33	1.092270
C9	H34	1.086374
C9	C11	1.335816
C11	C12	1.497948
C11	C13	1.498167
C12	H36	1.093447
C12	H35	1.093330
C12	H37	1.090123
C13	H39	1.093820
C13	H40	1.092925
C13	H38	1.089125
C14	H42	1.088898
C14	H41	1.090296
C14	C15	1.485532
C15	C17	1.353384
C15	C16	1.432803
C16	H43	1.079240
C16	C18	1.352922
C17	H44	1.078885
C18	C19	1.485487
C19	C20	1.511202
C19	H46	1.091120
C19	H45	1.092877
C20	C21	1.393104
C20	C22	1.390629
C21	H47	1.084414
C21	C23	1.386919
C22	H48	1.083830
C22	C24	1.389577
C23	H49	1.082832
C23	C25	1.389574
C24	C25	1.387482
C24	H50	1.082714
C25	H51	1.082517

Solvation input


CPCM Dielectric	-0.02588746Eh
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	-1079.75089875	Eh
Nuclear Repulsion	2160.46441216	Eh
Electronic Energy	-3240.21531091	Eh
One Electron Energy	-5760.10618782	Eh
Two Electron Energy	2519.89087691	Eh
Potential Energy	-2154.61807928	Eh
Kinetic Energy	1074.86718054	Eh
Virial Ratio	2.00454356
Dispersion correction	-0.026088617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.44049	-16.92335	-0.48287
y	17.05096	-16.45103	0.59994
z	-10.87054	9.57677	-1.29377
μ [Debye]			3.82701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75089875	Eh
Final Single Point Energy	-1079.77698736
CPCM Dielectric	-0.02588746	Eh
Nuclear Repulsion	2160.46441216	Eh
Dispersion correction	-0.026088617	Eh

Report data

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