Resmethrin_RS_CONF131_octanol

Title:	Resmethrin_RS_CONF131_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463360
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RS_CONF131_octanol
O	1.600565	1.819573	1.209460
O	1.832952	0.953689	-0.837415
O	-2.105245	2.479595	-1.066310
C	1.151068	-1.688154	0.717324
C	2.618687	-1.686315	0.464184
C	1.971676	-0.458694	1.094762
C	0.163659	-1.629226	-0.422612
C	0.644527	-2.495732	1.888702
C	3.215071	-1.678136	-0.892962
C	1.808361	0.805489	0.360777
C	4.462748	-1.276345	-1.145188
C	5.037706	-1.310856	-2.526712
C	5.347064	-0.718539	-0.065950
C	1.072252	3.036935	0.662220
C	-0.326987	2.808143	0.215356
C	-1.407199	2.332923	1.027042
C	-0.813781	2.869453	-1.044388
C	-2.458143	2.141661	0.196200
C	-3.804002	1.541795	0.397857
C	-3.758266	0.046461	0.179272
C	-3.632944	-0.818190	1.262799
C	-3.782809	-0.489290	-1.106234
C	-3.538517	-2.189922	1.068929
C	-3.683834	-1.859961	-1.303073
C	-3.561597	-2.715185	-0.215647
H	3.204325	-2.237347	1.197298
H	2.135067	-0.332027	2.158877
H	-0.106225	-2.643022	-0.725039
H	-0.753770	-1.126231	-0.108631
H	0.534428	-1.115649	-1.305578
H	1.364674	-2.524746	2.707610
H	-0.287665	-2.080943	2.278627
H	0.446005	-3.526247	1.585996
H	2.606339	-2.044508	-1.714025
H	5.938172	-1.929864	-2.565933
H	5.338913	-0.310092	-2.848839
H	4.329395	-1.699089	-3.258906
H	6.383669	-0.638734	-0.394132
H	5.335674	-1.328124	0.839472
H	5.024985	0.285114	0.225991
H	1.697784	3.417126	-0.147211
H	1.120969	3.748717	1.485701
H	-1.392016	2.139870	2.088706
H	-0.375238	3.159452	-1.986615
H	-4.528075	2.005283	-0.276488
H	-4.132950	1.757107	1.415279
H	-3.612169	-0.415832	2.269080
H	-3.883403	0.167977	-1.962207
H	-3.445766	-2.848225	1.923599
H	-3.706457	-2.260950	-2.308530
H	-3.486524	-3.784180	-0.368861

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	1.338584
O1	C14	1.435464
O2	C10	1.207573
O3	C18	1.353761
O3	C17	1.349203
C4	C5	1.489291
C4	C8	1.510262
C4	C6	1.525591
C4	C7	1.509272
C5	H26	1.088147
C5	C9	1.482426
C5	C6	1.524239
C6	C10	1.470906
C6	H27	1.084012
C7	H28	1.091825
C7	H29	1.092366
C7	H30	1.086674
C8	H33	1.092247
C8	H31	1.090900
C8	H32	1.092279
C9	C11	1.334823
C9	H34	1.085784
C11	C12	1.496789
C11	C13	1.502637
C12	H35	1.093411
C12	H37	1.090201
C12	H36	1.093627
C13	H38	1.090240
C13	H40	1.093748
C13	H39	1.091564
C14	H42	1.089554
C14	H41	1.091336
C14	C15	1.486574
C15	C16	1.432315
C15	C17	1.351918
C16	C18	1.353279
C16	H43	1.079180
C17	H44	1.078986
C18	C19	1.487226
C19	H46	1.090740
C19	H45	1.092632
C19	C20	1.511918
C20	C21	1.391890
C20	C22	1.392895
C21	H47	1.083940
C21	C23	1.388579
C22	C24	1.388265
C22	H48	1.083886
C23	C25	1.388009
C23	H49	1.082786
C24	C25	1.388829
C24	H50	1.082704
C25	H51	1.082525

Solvation input


CPCM Dielectric	-0.02670790Eh
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	-1079.74727787	Eh
Nuclear Repulsion	2222.85975058	Eh
Electronic Energy	-3302.60702846	Eh
One Electron Energy	-5885.75896684	Eh
Two Electron Energy	2583.15193838	Eh
Potential Energy	-2154.61236382	Eh
Kinetic Energy	1074.86508595	Eh
Virial Ratio	2.00454214
Dispersion correction	-0.027689112	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.95577	-15.16483	-0.20907
y	-15.26903	15.11080	-0.15824
z	0.26459	0.86994	1.13453
μ [Debye]			2.95975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74727787	Eh
Final Single Point Energy	-1079.77496698
CPCM Dielectric	-0.0267079	Eh
Nuclear Repulsion	2222.85975058	Eh
Dispersion correction	-0.027689112	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License