Resmethrin_RR_CONF85_octanol

Title:	Resmethrin_RR_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416098
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_CONF85_octanol
O	1.687873	-2.115236	0.002832
O	1.127801	-1.102582	-1.911734
O	-2.360717	-2.731175	1.411244
C	1.752844	1.374829	-0.018135
C	2.753714	1.259151	-1.133047
C	2.447963	0.048382	-0.281026
C	2.125145	2.078993	1.264309
C	0.295087	1.546356	-0.372739
C	4.102509	1.854395	-1.062668
C	1.692691	-1.088146	-0.842978
C	4.739892	2.508538	-2.039026
C	6.132814	3.024449	-1.830355
C	4.176318	2.773177	-3.402616
C	0.833755	-3.237100	-0.285236
C	-0.564329	-2.940932	0.125910
C	-1.579555	-2.234237	-0.598860
C	-1.105217	-3.213728	1.336936
C	-2.644279	-2.132181	0.230133
C	-3.949951	-1.432851	0.114688
C	-3.934559	-0.137511	0.892940
C	-4.358881	-0.093390	2.217263
C	-3.436228	1.023985	0.308601
C	-4.287095	1.088438	2.943626
C	-3.365221	2.206594	1.031064
C	-3.789956	2.241717	2.352936
H	2.305364	1.225971	-2.120090
H	3.188239	-0.227262	0.462642
H	3.151153	1.887684	1.576314
H	1.472151	1.755911	2.077613
H	2.006060	3.159407	1.157522
H	0.035476	1.132146	-1.345021
H	0.042175	2.608611	-0.394061
H	-0.344364	1.074224	0.376341
H	4.630893	1.722409	-0.122524
H	6.518934	2.783195	-0.839833
H	6.821505	2.605459	-2.569459
H	6.174374	4.110132	-1.953223
H	4.323853	3.819717	-3.681522
H	4.697055	2.178500	-4.158992
H	3.112450	2.559053	-3.490386
H	1.243121	-4.054967	0.305739
H	0.902293	-3.515436	-1.337229
H	-1.521172	-1.850306	-1.604473
H	-0.727701	-3.729349	2.206824
H	-4.760164	-2.076825	0.466178
H	-4.135529	-1.234707	-0.941791
H	-4.751435	-0.988154	2.686273
H	-3.097416	1.003116	-0.721186
H	-4.620798	1.107509	3.973491
H	-2.977608	3.101549	0.560580
H	-3.734964	3.163108	2.918595

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	1.439125
O1	C10	1.330538
O2	C10	1.208945
O3	C17	1.347093
O3	C18	1.354335
C4	C5	1.502715
C4	C6	1.520449
C4	C7	1.509675
C4	C8	1.510040
C5	C9	1.475980
C5	H26	1.084607
C5	C6	1.511749
C6	C10	1.475778
C6	H27	1.084910
C7	H28	1.089329
C7	H30	1.092190
C7	H29	1.091900
C8	H31	1.088256
C8	H32	1.092156
C8	H33	1.092212
C9	C11	1.336950
C9	H34	1.086499
C11	C13	1.499009
C11	C12	1.499980
C12	H37	1.093404
C12	H35	1.090150
C12	H36	1.093674
C13	H39	1.094035
C13	H38	1.093070
C13	H40	1.088746
C14	H42	1.090347
C14	H41	1.088916
C14	C15	1.487076
C15	C16	1.433664
C15	C17	1.354091
C16	H43	1.077993
C16	C18	1.353249
C17	H44	1.079393
C18	C19	1.485655
C19	H45	1.093020
C19	H46	1.090802
C19	C20	1.511231
C20	C21	1.391340
C20	C22	1.392429
C21	C23	1.389055
C21	H47	1.083823
C22	H48	1.084293
C22	C24	1.387645
C23	C25	1.387845
C23	H49	1.082748
C24	H50	1.082840
C24	C25	1.388877
C25	H51	1.082569

Solvation input


CPCM Dielectric	-0.02493738Eh
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	-1079.75392184	Eh
Nuclear Repulsion	2137.87059379	Eh
Electronic Energy	-3217.62451563	Eh
One Electron Energy	-5715.13601345	Eh
Two Electron Energy	2497.51149782	Eh
Potential Energy	-2154.61493896	Eh
Kinetic Energy	1074.86101712	Eh
Virial Ratio	2.00455213
Dispersion correction	-0.024620105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.45121	-18.24674	0.20447
y	21.31237	-21.11982	0.19256
z	-5.89302	6.49110	0.59808
μ [Debye]			1.67949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75392184	Eh
Final Single Point Energy	-1079.77854195
CPCM Dielectric	-0.02493738	Eh
Nuclear Repulsion	2137.87059379	Eh
Dispersion correction	-0.024620105	Eh

Report data

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