Resmethrin_RR_CONF320_octanol

Title:	Resmethrin_RR_CONF320_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416220
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_CONF320_octanol
O	1.532158	-1.762385	-0.975586
O	2.341285	-1.962843	1.097243
O	-1.984889	-2.624480	1.470530
C	1.785368	1.268069	-0.148434
C	2.646917	0.880670	-1.317977
C	2.708325	0.062877	-0.054399
C	2.175322	2.468132	0.677711
C	0.290826	1.076743	-0.249127
C	3.838931	1.674132	-1.710453
C	2.183206	-1.310539	0.090834
C	3.885339	2.554209	-2.714361
C	5.147694	3.293253	-3.040417
C	2.712137	2.882752	-3.585825
C	0.817722	-3.005177	-0.850622
C	-0.468794	-2.791592	-0.138228
C	-1.657742	-2.198108	-0.674224
C	-0.733922	-3.025132	1.168367
C	-2.543266	-2.117829	0.345516
C	-3.899630	-1.523374	0.462887
C	-3.845196	-0.185677	1.163531
C	-3.445786	0.951933	0.465672
C	-4.141281	-0.072484	2.517635
C	-3.348342	2.178080	1.106794
C	-4.043080	1.154146	3.163080
C	-3.646280	2.282644	2.459887
H	2.100629	0.427889	-2.139456
H	3.578388	0.223379	0.574540
H	1.817479	3.387054	0.207660
H	3.254109	2.561207	0.801051
H	1.731186	2.412372	1.673728
H	-0.139768	0.809434	0.718451
H	0.003656	0.311527	-0.967509
H	-0.178916	2.009593	-0.568800
H	4.741033	1.518456	-1.125052
H	5.969604	3.016028	-2.380078
H	5.463860	3.098708	-4.068952
H	5.002666	4.374136	-2.962459
H	2.929634	2.660956	-4.634185
H	1.805731	2.345092	-3.311564
H	2.488059	3.951918	-3.539460
H	1.433808	-3.758437	-0.359062
H	0.648304	-3.327539	-1.876777
H	-1.821718	-1.868591	-1.688740
H	-0.155264	-3.459517	1.968638
H	-4.568548	-2.202320	0.997696
H	-4.304494	-1.404620	-0.543334
H	-3.205532	0.876946	-0.589107
H	-4.454369	-0.948555	3.073629
H	-3.039607	3.053568	0.549405
H	-4.277880	1.227191	4.217528
H	-3.570527	3.238838	2.961738

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	1.438946
O1	C10	1.328638
O2	C10	1.209689
O3	C17	1.347866
O3	C18	1.354303
C4	C6	1.520914
C4	C5	1.503388
C4	C7	1.508221
C4	C8	1.510100
C5	C9	1.484762
C5	H26	1.085481
C5	C6	1.506382
C6	H27	1.085511
C6	C10	1.477536
C7	H29	1.089797
C7	H28	1.092436
C7	H30	1.091978
C8	H31	1.092279
C8	H33	1.092272
C8	H32	1.088161
C9	H34	1.086608
C9	C11	1.335859
C11	C13	1.497930
C11	C12	1.498679
C12	H37	1.093352
C12	H36	1.093477
C12	H35	1.090155
C13	H39	1.088976
C13	H40	1.093379
C13	H38	1.093415
C14	H42	1.088859
C14	H41	1.090226
C14	C15	1.486017
C15	C16	1.432869
C15	C17	1.353523
C16	H43	1.079218
C16	C18	1.352948
C17	H44	1.078874
C18	C19	1.485556
C19	H45	1.092904
C19	H46	1.091099
C19	C20	1.511059
C20	C22	1.390711
C20	C21	1.393087
C21	H47	1.084391
C21	C23	1.387072
C22	C24	1.389555
C22	H48	1.083814
C23	C25	1.389446
C23	H49	1.082811
C24	C25	1.387602
C24	H50	1.082741
C25	H51	1.082543

Solvation input


CPCM Dielectric	-0.02634456Eh
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	-1079.75186443	Eh
Nuclear Repulsion	2157.54887550	Eh
Electronic Energy	-3237.30073993	Eh
One Electron Energy	-5754.20681673	Eh
Two Electron Energy	2516.90607681	Eh
Potential Energy	-2154.61546393	Eh
Kinetic Energy	1074.86359950	Eh
Virial Ratio	2.00454780
Dispersion correction	-0.025972772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.42014	-13.09945	-0.67930
y	22.83833	-22.00395	0.83438
z	-12.32723	10.96268	-1.36454
μ [Debye]			4.41690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75186443	Eh
Final Single Point Energy	-1079.7778372
CPCM Dielectric	-0.02634456	Eh
Nuclear Repulsion	2157.5488755	Eh
Dispersion correction	-0.025972772	Eh

Report data

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