Resmethrin_RR_CONF516_octanol

Title:	Resmethrin_RR_CONF516_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409355
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_CONF516_octanol
O	1.428900	-1.073199	0.229349
O	1.370179	-0.530270	-1.939015
O	-2.279346	0.880835	0.428128
C	3.314102	1.750309	-0.915869
C	4.071080	0.703523	-1.658046
C	3.135665	0.284146	-0.541033
C	4.030057	2.590086	0.113944
C	2.212022	2.496394	-1.626923
C	5.537258	0.513524	-1.510823
C	1.901990	-0.455046	-0.856912
C	6.174669	-0.646256	-1.691301
C	7.663376	-0.749635	-1.563128
C	5.474424	-1.923518	-2.040081
C	0.206831	-1.795294	0.104881
C	-0.970837	-0.883227	0.119687
C	-2.305543	-1.214525	-0.275585
C	-1.018445	0.401704	0.540222
C	-3.056335	-0.107030	-0.063627
C	-4.511001	0.166719	-0.204114
C	-5.226946	0.041234	1.120512
C	-5.917781	-1.124122	1.438652
C	-5.172429	1.066605	2.061725
C	-6.542146	-1.265370	2.670693
C	-5.791396	0.926027	3.295884
C	-6.477054	-0.241573	3.605465
H	3.677593	0.489590	-2.649099
H	3.603257	-0.002174	0.394505
H	3.321019	2.986796	0.843368
H	4.525464	3.441644	-0.357632
H	4.786053	2.029808	0.664611
H	1.741589	1.914720	-2.416652
H	2.619375	3.398911	-2.087314
H	1.433052	2.809679	-0.928555
H	6.126383	1.393790	-1.268456
H	8.114265	-1.106845	-2.492989
H	8.123757	0.206245	-1.312835
H	7.941329	-1.471190	-0.790154
H	5.783964	-2.275372	-3.028275
H	5.740999	-2.716570	-1.336623
H	4.389211	-1.834185	-2.046964
H	0.185587	-2.464396	0.966494
H	0.206181	-2.421663	-0.789824
H	-2.655955	-2.158558	-0.663388
H	-0.275146	1.087433	0.915980
H	-4.925075	-0.545965	-0.918304
H	-4.664257	1.163908	-0.625034
H	-5.968759	-1.929838	0.715290
H	-4.644876	1.984520	1.830063
H	-7.077729	-2.177931	2.900459
H	-5.739349	1.731578	4.017556
H	-6.961072	-0.350449	4.567606

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	1.336372
O1	C14	1.424909
O2	C10	1.208068
O3	C17	1.353515
O3	C18	1.349597
C4	C7	1.509414
C4	C5	1.489833
C4	C8	1.508914
C4	C6	1.523803
C5	H26	1.087559
C5	C9	1.485750
C5	C6	1.516112
C6	H27	1.084367
C6	C10	1.472460
C7	H29	1.092228
C7	H30	1.090264
C7	H28	1.091867
C8	H33	1.092090
C8	H32	1.091986
C8	H31	1.087807
C9	H34	1.086590
C9	C11	1.335648
C11	C12	1.497786
C11	C13	1.497795
C12	H35	1.093408
C12	H36	1.090093
C12	H37	1.093338
C13	H39	1.093091
C13	H40	1.088905
C13	H38	1.093684
C14	C15	1.489627
C14	H42	1.092170
C14	H41	1.091112
C15	C16	1.430887
C15	C17	1.352835
C16	H43	1.079064
C16	C18	1.354681
C17	H44	1.078847
C18	C19	1.486852
C19	C20	1.510946
C19	H46	1.093182
C19	H45	1.090616
C20	C22	1.392925
C20	C21	1.391589
C21	H47	1.083988
C21	C23	1.388419
C22	H48	1.083765
C22	C24	1.387815
C23	H49	1.082778
C23	C25	1.387875
C24	H50	1.082789
C24	C25	1.388977
C25	H51	1.082517

Solvation input


CPCM Dielectric	-0.02609299Eh
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	-1079.75237920	Eh
Nuclear Repulsion	2049.84834302	Eh
Electronic Energy	-3129.60072222	Eh
One Electron Energy	-5538.91626943	Eh
Two Electron Energy	2409.31554721	Eh
Potential Energy	-2154.61122571	Eh
Kinetic Energy	1074.85884651	Eh
Virial Ratio	2.00455272
Dispersion correction	-0.022875248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.69037	-27.29410	0.39626
y	3.11537	-3.44143	-0.32606
z	-5.48326	6.14029	0.65703
μ [Debye]			2.11905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7523792	Eh
Final Single Point Energy	-1079.77525445
CPCM Dielectric	-0.02609299	Eh
Nuclear Repulsion	2049.84834302	Eh
Dispersion correction	-0.022875248	Eh

Report data

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