Resmethrin_RR_CONF307_octanol

Title:	Resmethrin_RR_CONF307_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409406
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_CONF307_octanol
O	1.198415	-1.361749	-1.257038
O	2.164190	-1.856217	0.695395
O	-1.983474	-2.898329	1.296636
C	1.325738	1.529304	-0.030384
C	2.193236	1.352191	-1.231445
C	2.305881	0.364044	-0.087454
C	1.659584	2.599914	0.980540
C	-0.160148	1.294837	-0.164667
C	3.333747	2.251757	-1.544691
C	1.889623	-1.049666	-0.163839
C	4.381933	1.906253	-2.297104
C	5.478714	2.877759	-2.608516
C	4.544870	0.543146	-2.896841
C	0.571902	-2.656429	-1.307762
C	-0.642997	-2.664037	-0.452642
C	-1.874071	-1.980662	-0.712218
C	-0.774213	-3.200500	0.783165
C	-2.646536	-2.146554	0.386307
C	-3.952691	-1.559945	0.791069
C	-3.753447	-0.158106	1.321080
C	-3.168182	0.053173	2.568091
C	-4.087465	0.945400	0.542487
C	-2.919488	1.340302	3.022365
C	-3.841924	2.235298	0.996361
C	-3.253217	2.436491	2.236467
H	1.671476	0.964657	-2.102037
H	3.167663	0.486732	0.559621
H	2.732791	2.729727	1.121123
H	1.229733	2.351070	1.952988
H	1.243401	3.562984	0.676583
H	-0.413697	0.610532	-0.971097
H	-0.660951	2.241674	-0.377846
H	-0.584330	0.900968	0.761614
H	3.288392	3.264623	-1.154299
H	6.441315	2.514347	-2.238771
H	5.593635	3.009104	-3.687896
H	5.297838	3.858707	-2.168581
H	4.445559	0.585329	-3.985300
H	5.543574	0.147645	-2.695171
H	3.819121	-0.180039	-2.527299
H	1.274018	-3.440279	-1.022254
H	0.319679	-2.796265	-2.357736
H	-2.135367	-1.418826	-1.595895
H	-0.120674	-3.801592	1.396065
H	-4.429658	-2.192358	1.543408
H	-4.617755	-1.536937	-0.073262
H	-2.902245	-0.793805	3.189991
H	-4.542819	0.795992	-0.429684
H	-2.463724	1.488261	3.993345
H	-4.109678	3.082759	0.377950
H	-3.058478	3.440561	2.591125

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	1.330507
O1	C14	1.439197
O2	C10	1.210039
O3	C18	1.354074
O3	C17	1.348062
C4	C5	1.492136
C4	C7	1.509843
C4	C6	1.523735
C4	C8	1.510253
C5	C9	1.485970
C5	C6	1.515862
C5	H26	1.086438
C6	H27	1.084632
C6	C10	1.475697
C7	H28	1.090132
C7	H30	1.092292
C7	H29	1.091948
C8	H33	1.092273
C8	H32	1.092131
C8	H31	1.087607
C9	H34	1.086444
C9	C11	1.335737
C11	C12	1.497909
C11	C13	1.498097
C12	H36	1.093398
C12	H35	1.093335
C12	H37	1.090192
C13	H38	1.093794
C13	H39	1.092933
C13	H40	1.089160
C14	H42	1.088860
C14	H41	1.090368
C14	C15	1.485688
C15	C16	1.431756
C15	C17	1.353599
C16	C18	1.353137
C16	H43	1.079268
C17	H44	1.078921
C18	C19	1.487946
C19	C20	1.511874
C19	H45	1.092455
C19	H46	1.090829
C20	C21	1.393632
C20	C22	1.391223
C21	C23	1.387413
C21	H47	1.083907
C22	H48	1.083876
C22	C24	1.389291
C23	H49	1.082781
C23	C25	1.389475
C24	C25	1.387414
C24	H50	1.082735
C25	H51	1.082526

Solvation input


CPCM Dielectric	-0.02528477Eh
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	-1079.74944189	Eh
Nuclear Repulsion	2187.44110541	Eh
Electronic Energy	-3267.19054729	Eh
One Electron Energy	-5814.15021963	Eh
Two Electron Energy	2546.95967233	Eh
Potential Energy	-2154.61056724	Eh
Kinetic Energy	1074.86112535	Eh
Virial Ratio	2.00454786
Dispersion correction	-0.027120824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.23771	-15.81476	-0.57706
y	18.69951	-17.92561	0.77390
z	-8.93305	7.80281	-1.13024
μ [Debye]			3.77811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74944189	Eh
Final Single Point Energy	-1079.77656271
CPCM Dielectric	-0.02528477	Eh
Nuclear Repulsion	2187.44110541	Eh
Dispersion correction	-0.027120824	Eh

Report data

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