Resmethrin_RR_CONF69_octanol

Title:	Resmethrin_RR_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405172
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_CONF69_octanol
O	1.717792	-2.006977	-0.011646
O	1.162856	-1.247003	-2.040394
O	-2.608003	-2.470915	-0.369824
C	1.071079	1.408669	-0.294067
C	2.163113	1.452753	-1.311965
C	2.059786	0.251263	-0.406144
C	1.192085	2.244736	0.956317
C	-0.357415	1.242098	-0.752881
C	3.313203	2.387671	-1.192628
C	1.605958	-1.048020	-0.933683
C	4.571777	2.110588	-1.542379
C	5.661668	3.129232	-1.403581
C	5.005208	0.787368	-2.093181
C	0.972273	-3.217342	-0.227095
C	-0.470786	-2.936108	-0.007770
C	-1.070949	-2.507655	1.220315
C	-1.455381	-2.886738	-0.934104
C	-2.366041	-2.232874	0.941292
C	-3.463858	-1.639317	1.750445
C	-3.450290	-0.131874	1.642690
C	-4.076801	0.515262	0.581120
C	-2.752673	0.630783	2.575106
C	-4.009286	1.896549	0.456741
C	-2.685149	2.011992	2.454298
C	-3.312867	2.649435	1.392471
H	1.829720	1.263299	-2.330229
H	2.771354	0.186594	0.410117
H	0.600921	1.810055	1.765150
H	0.814288	3.254988	0.782798
H	2.220266	2.330196	1.308834
H	-0.957256	0.734702	0.006651
H	-0.449147	0.681479	-1.681202
H	-0.804571	2.223694	-0.923112
H	3.092444	3.383037	-0.816027
H	5.297364	4.069340	-0.989029
H	6.460685	2.761585	-0.753942
H	6.125830	3.344230	-2.369821
H	4.185496	0.082294	-2.219635
H	5.485873	0.916157	-3.066619
H	5.751537	0.322514	-1.442959
H	1.362872	-3.916193	0.511348
H	1.161642	-3.632545	-1.217943
H	-0.589621	-2.403939	2.180625
H	-1.482686	-3.112917	-1.988698
H	-3.327864	-1.937838	2.790786
H	-4.428354	-2.037855	1.427885
H	-4.624055	-0.062960	-0.154253
H	-2.257375	0.140426	3.405397
H	-4.503123	2.385998	-0.373164
H	-2.142333	2.590305	3.191400
H	-3.261853	3.726458	1.296341

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	1.335012
O1	C14	1.437776
O2	C10	1.208612
O3	C18	1.354339
O3	C17	1.349021
C4	C7	1.509010
C4	C5	1.493519
C4	C6	1.526333
C4	C8	1.509586
C5	H26	1.088074
C5	C9	1.486950
C5	C6	1.508233
C6	C10	1.473904
C6	H27	1.084801
C7	H28	1.092078
C7	H30	1.090288
C7	H29	1.092451
C8	H33	1.091997
C8	H32	1.088342
C8	H31	1.092771
C9	H34	1.086884
C9	C11	1.335331
C11	C12	1.498253
C11	C13	1.497383
C12	H35	1.090126
C12	H37	1.093293
C12	H36	1.093446
C13	H39	1.093255
C13	H40	1.093565
C13	H38	1.088599
C14	H41	1.089155
C14	H42	1.090887
C14	C15	1.486477
C15	C16	1.432467
C15	C17	1.352760
C16	H43	1.079180
C16	C18	1.353005
C17	H44	1.078921
C18	C19	1.487360
C19	C20	1.511350
C19	H46	1.092305
C19	H45	1.090834
C20	C21	1.392204
C20	C22	1.392018
C21	C23	1.388518
C21	H47	1.083790
C22	H48	1.084045
C22	C24	1.388125
C23	H49	1.082672
C23	C25	1.388318
C24	H50	1.082781
C24	C25	1.388467
C25	H51	1.082507

Solvation input


CPCM Dielectric	-0.02443014Eh
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	-1079.75118835	Eh
Nuclear Repulsion	2203.17682342	Eh
Electronic Energy	-3282.92801178	Eh
One Electron Energy	-5845.91637965	Eh
Two Electron Energy	2562.98836787	Eh
Potential Energy	-2154.61447309	Eh
Kinetic Energy	1074.86328474	Eh
Virial Ratio	2.00454747
Dispersion correction	-0.027858612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.16258	-16.91277	0.24981
y	17.75421	-17.58793	0.16629
z	-0.80937	2.00596	1.19658
μ [Debye]			3.13567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75118835	Eh
Final Single Point Energy	-1079.77904697
CPCM Dielectric	-0.02443014	Eh
Nuclear Repulsion	2203.17682342	Eh
Dispersion correction	-0.027858612	Eh

Report data

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