Resmethrin_RR_CONF131_octanol

Title:	Resmethrin_RR_CONF131_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462904
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_RR_CONF131_octanol
O	1.941079	-2.413011	-0.707121
O	1.723959	-1.402996	1.272487
O	-2.317603	-2.045864	-0.927434
C	3.867050	0.600346	0.249943
C	2.537613	1.109308	-0.210315
C	2.943440	-0.339458	-0.493939
C	5.119869	0.992035	-0.499283
C	4.104749	0.459665	1.734720
C	2.371396	2.055538	-1.327480
C	2.157796	-1.409891	0.144171
C	1.330192	2.872044	-1.523429
C	1.312364	3.820525	-2.683965
C	0.124473	2.944902	-0.634526
C	1.011711	-3.435198	-0.310975
C	-0.385041	-2.915905	-0.270287
C	-1.187357	-2.631487	0.880739
C	-1.132109	-2.539229	-1.335804
C	-2.348389	-2.106364	0.425252
C	-3.536123	-1.533209	1.108024
C	-3.560113	-0.024393	1.012229
C	-2.618168	0.734278	1.704727
C	-4.496952	0.630318	0.220852
C	-2.617861	2.117785	1.612871
C	-4.497231	2.017125	0.123846
C	-3.558343	2.764552	0.819329
H	1.807508	1.194958	0.587306
H	3.230671	-0.547101	-1.518555
H	5.452539	1.989229	-0.203696
H	4.991509	0.990848	-1.581255
H	5.927716	0.294044	-0.270786
H	4.758560	-0.387263	1.952646
H	3.190162	0.335172	2.308669
H	4.601730	1.358842	2.105095
H	3.178086	2.088516	-2.053424
H	2.217815	3.753009	-3.287262
H	0.456394	3.628074	-3.336474
H	1.212553	4.855185	-2.343548
H	0.009745	2.079723	0.016114
H	0.156088	3.835329	0.000775
H	-0.786825	3.026268	-1.231899
H	1.298672	-3.868308	0.648263
H	1.125871	-4.206622	-1.071072
H	-0.922957	-2.794730	1.913730
H	-0.952255	-2.560509	-2.399969
H	-3.501600	-1.841183	2.154714
H	-4.456021	-1.947538	0.687461
H	-1.877038	0.237125	2.320756
H	-5.235098	0.053294	-0.324004
H	-1.882516	2.693659	2.160740
H	-5.233979	2.512447	-0.496052
H	-3.558413	3.844751	0.746689

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	1.333384
O1	C14	1.437193
O2	C10	1.208867
O3	C17	1.347431
O3	C18	1.354388
C4	C5	1.496089
C4	C7	1.511395
C4	C8	1.510250
C4	C6	1.513158
C5	C9	1.473444
C5	H26	1.084707
C5	C6	1.531033
C6	C10	1.473176
C6	H27	1.084184
C7	H28	1.091988
C7	H29	1.089560
C7	H30	1.091796
C8	H32	1.086916
C8	H31	1.091901
C8	H33	1.092102
C9	H34	1.085740
C9	C11	1.337604
C11	C12	1.498926
C11	C13	1.499738
C12	H36	1.093385
C12	H35	1.090123
C12	H37	1.093786
C13	H38	1.088591
C13	H39	1.094288
C13	H40	1.092675
C14	H42	1.088979
C14	H41	1.090903
C14	C15	1.490717
C15	C17	1.354741
C15	C16	1.431595
C16	H43	1.078715
C16	C18	1.353225
C17	H44	1.079466
C18	C19	1.485058
C19	H46	1.093048
C19	H45	1.091604
C19	C20	1.512044
C20	C22	1.390177
C20	C21	1.393699
C21	H47	1.084401
C21	C23	1.386553
C22	C24	1.390196
C22	H48	1.083829
C23	H49	1.082831
C23	C25	1.390152
C24	H50	1.082781
C24	C25	1.387031
C25	H51	1.082639

Solvation input


CPCM Dielectric	-0.02528424Eh
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	-1079.75200054	Eh
Nuclear Repulsion	2175.56577688	Eh
Electronic Energy	-3255.31777742	Eh
One Electron Energy	-5790.86786618	Eh
Two Electron Energy	2535.55008876	Eh
Potential Energy	-2154.61238468	Eh
Kinetic Energy	1074.86038414	Eh
Virial Ratio	2.00455093
Dispersion correction	-0.024696577	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.27629	-14.14163	0.13466
y	19.16452	-19.03787	0.12665
z	-2.41117	1.81431	-0.59686
μ [Debye]			1.58819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75200054	Eh
Final Single Point Energy	-1079.77669712
CPCM Dielectric	-0.02528424	Eh
Nuclear Repulsion	2175.56577688	Eh
Dispersion correction	-0.024696577	Eh

Report data

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