Resmethrin_RR_CONF77_octanol

Title:	Resmethrin_RR_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409294
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_CONF77_octanol
O	1.714785	-2.375197	-0.852487
O	2.047575	-1.530600	1.189001
O	-2.170070	-2.417276	1.244163
C	3.871649	0.534489	-0.302596
C	2.502920	1.118080	-0.134862
C	2.663538	-0.266230	-0.749861
C	4.765981	1.042201	-1.409083
C	4.643551	0.143910	0.934393
C	1.973786	2.212968	-0.969793
C	2.130469	-1.426473	-0.012237
C	1.270919	3.267098	-0.540731
C	0.762839	4.294447	-1.507752
C	0.908149	3.527166	0.890508
C	0.973979	-3.476226	-0.301456
C	-0.395966	-3.034697	0.066408
C	-1.390120	-2.514005	-0.823888
C	-0.930971	-2.946300	1.305334
C	-2.441885	-2.149098	-0.055000
C	-3.709709	-1.436657	-0.354585
C	-3.619059	0.015692	0.055403
C	-2.819520	0.895279	-0.671894
C	-4.289175	0.489778	1.177081
C	-2.697468	2.221739	-0.288454
C	-4.167358	1.818998	1.565503
C	-3.370321	2.687963	0.835078
H	2.141328	1.093151	0.887292
H	2.528459	-0.321379	-1.824522
H	5.258301	1.969020	-1.107134
H	4.229946	1.239553	-2.336773
H	5.546300	0.312080	-1.632829
H	4.007082	-0.092693	1.783562
H	5.292218	0.969754	1.233698
H	5.283239	-0.720059	0.741342
H	2.164800	2.136822	-2.036380
H	0.994179	4.040890	-2.542419
H	-0.321897	4.408489	-1.424750
H	1.190581	5.278631	-1.297998
H	1.450262	2.907245	1.602615
H	1.102107	4.570816	1.150751
H	-0.161058	3.361885	1.054886
H	1.496687	-3.918290	0.548094
H	0.951546	-4.214949	-1.101930
H	-1.317635	-2.410892	-1.895619
H	-0.560672	-3.211522	2.283580
H	-4.551058	-1.918281	0.149611
H	-3.895609	-1.514085	-1.427230
H	-2.285860	0.537975	-1.545510
H	-4.913147	-0.183418	1.753365
H	-2.077564	2.894470	-0.868235
H	-4.695425	2.173183	2.441875
H	-3.274333	3.723665	1.135395

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	1.333751
O1	C14	1.436904
O2	C10	1.208589
O3	C17	1.348694
O3	C18	1.354115
C4	C6	1.516815
C4	C8	1.509479
C4	C5	1.497375
C4	C7	1.510601
C5	C9	1.475084
C5	H26	1.084513
C5	C6	1.523265
C6	C10	1.474590
C6	H27	1.084520
C7	H29	1.089445
C7	H28	1.092037
C7	H30	1.091804
C8	H32	1.091957
C8	H31	1.087273
C8	H33	1.092205
C9	C11	1.337650
C9	H34	1.086229
C11	C12	1.499574
C11	C13	1.499227
C12	H36	1.093868
C12	H35	1.090112
C12	H37	1.093425
C13	H40	1.094322
C13	H38	1.088708
C13	H39	1.092955
C14	H42	1.089483
C14	H41	1.091045
C14	C15	1.485605
C15	C17	1.352399
C15	C16	1.432512
C16	C18	1.352980
C16	H43	1.079117
C17	H44	1.079087
C18	C19	1.484824
C19	C20	1.511828
C19	H46	1.091385
C19	H45	1.092723
C20	C22	1.389955
C20	C21	1.393520
C21	C23	1.386153
C21	H47	1.084280
C22	C24	1.390157
C22	H48	1.083807
C23	C25	1.390115
C23	H49	1.083048
C24	C25	1.387043
C24	H50	1.082742
C25	H51	1.082628

Solvation input


CPCM Dielectric	-0.02664126Eh
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	-1079.75334931	Eh
Nuclear Repulsion	2175.97189154	Eh
Electronic Energy	-3255.72524085	Eh
One Electron Energy	-5791.50284549	Eh
Two Electron Energy	2535.77760464	Eh
Potential Energy	-2154.61873945	Eh
Kinetic Energy	1074.86539014	Eh
Virial Ratio	2.00454751
Dispersion correction	-0.024742157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.58661	-14.68877	-0.10216
y	21.12376	-20.83770	0.28606
z	-4.38150	3.29777	-1.08372
μ [Debye]			2.86076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75334931	Eh
Final Single Point Energy	-1079.77809147
CPCM Dielectric	-0.02664126	Eh
Nuclear Repulsion	2175.97189154	Eh
Dispersion correction	-0.024742157	Eh

Report data

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