Resmethrin_RS_CONF29_octanol

Title:	Resmethrin_RS_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408984
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_RS_CONF29_octanol
O	2.024095	1.776629	-0.959375
O	2.515637	1.242372	1.152967
O	-1.623844	-0.051664	0.628094
C	5.036951	-0.178275	0.050049
C	3.931022	-1.131885	-0.245609
C	3.808554	0.344756	-0.658948
C	5.362834	0.207946	1.471612
C	6.267188	-0.263136	-0.824384
C	3.069195	-1.717532	0.808726
C	2.752996	1.153501	-0.027956
C	1.848945	-2.207429	0.573783
C	1.032008	-2.838596	1.657375
C	1.220878	-2.152358	-0.791547
C	0.816404	2.423329	-0.529665
C	-0.274493	1.432092	-0.318052
C	-1.159065	0.899246	-1.311812
C	-0.605424	0.806256	0.836896
C	-1.957986	0.006625	-0.682092
C	-3.115414	-0.814360	-1.124809
C	-4.407421	-0.283403	-0.550421
C	-4.911287	-0.776190	0.649007
C	-5.082377	0.755352	-1.186166
C	-6.066242	-0.240691	1.204284
C	-6.237218	1.291167	-0.634972
C	-6.731421	0.796137	0.565071
H	4.084575	-1.776829	-1.107620
H	3.923540	0.530358	-1.720843
H	4.503006	0.234059	2.133959
H	6.077957	-0.505557	1.886161
H	5.832314	1.193151	1.501933
H	6.776330	0.701383	-0.879261
H	6.975981	-0.990093	-0.422149
H	6.024229	-0.568691	-1.843147
H	3.471035	-1.771639	1.815800
H	0.086504	-2.306767	1.793385
H	1.553801	-2.852387	2.614314
H	0.770437	-3.868849	1.400620
H	1.215661	-1.139789	-1.199551
H	0.189746	-2.505849	-0.774654
H	1.761795	-2.775682	-1.508869
H	0.562778	3.102588	-1.341634
H	0.994194	3.022291	0.363826
H	-1.195927	1.162839	-2.357426
H	-0.223947	0.871665	1.843457
H	-2.973459	-1.858275	-0.831668
H	-3.147245	-0.791143	-2.214799
H	-4.398773	-1.586442	1.154416
H	-4.699040	1.150252	-2.120248
H	-6.445699	-0.633835	2.139047
H	-6.751693	2.097406	-1.142555
H	-7.630872	1.215176	0.997854

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	1.435754
O1	C10	1.336835
O2	C10	1.207815
O3	C18	1.353379
O3	C17	1.347889
C4	C7	1.508711
C4	C8	1.511727
C4	C6	1.511687
C4	C5	1.489921
C5	C9	1.482346
C5	H26	1.087471
C5	C6	1.538284
C6	H27	1.084108
C6	C10	1.471877
C7	H29	1.091942
C7	H28	1.085675
C7	H30	1.091769
C8	H31	1.092032
C8	H33	1.090995
C8	H32	1.092084
C9	C11	1.335742
C9	H34	1.085634
C11	C12	1.496639
C11	C13	1.503871
C12	H36	1.090041
C12	H35	1.093306
C12	H37	1.093510
C13	H38	1.091692
C13	H40	1.093469
C13	H39	1.090172
C14	H42	1.090271
C14	C15	1.489089
C14	H41	1.088583
C15	C17	1.354655
C15	C16	1.433161
C16	C18	1.353364
C16	H43	1.078957
C17	H44	1.078410
C18	C19	1.486491
C19	H45	1.093545
C19	H46	1.090702
C19	C20	1.510337
C20	C21	1.391168
C20	C22	1.392390
C21	H47	1.083798
C21	C23	1.388889
C22	C24	1.387289
C22	H48	1.084160
C23	H49	1.082743
C23	C25	1.387829
C24	C25	1.389026
C24	H50	1.082749
C25	H51	1.082546

Solvation input


CPCM Dielectric	-0.02498901Eh
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	-1079.74973029	Eh
Nuclear Repulsion	2164.04037758	Eh
Electronic Energy	-3243.79010787	Eh
One Electron Energy	-5767.69581238	Eh
Two Electron Energy	2523.90570451	Eh
Potential Energy	-2154.62067656	Eh
Kinetic Energy	1074.87094627	Eh
Virial Ratio	2.00453895
Dispersion correction	-0.026757429	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.36256	-16.47768	-0.11512
y	-10.44376	10.14299	-0.30076
z	0.14665	-1.39920	-1.25256
μ [Debye]			3.28729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74973029	Eh
Final Single Point Energy	-1079.77648772
CPCM Dielectric	-0.02498901	Eh
Nuclear Repulsion	2164.04037758	Eh
Dispersion correction	-0.026757429	Eh

Report data

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