Resmethrin_RR_CONF727_octanol

Title:	Resmethrin_RR_CONF727_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445270
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_CONF727_octanol
O	1.068430	-1.291165	-1.382466
O	2.341029	-2.491089	0.005778
O	-1.766164	-3.384472	1.343708
C	2.266782	1.011133	0.408155
C	2.652465	1.089255	-1.042898
C	2.853413	-0.204334	-0.289165
C	3.143677	1.666736	1.447257
C	0.800093	1.053221	0.764942
C	3.835949	1.847126	-1.502472
C	2.074540	-1.438938	-0.527707
C	3.844274	2.821619	-2.418031
C	5.120259	3.514404	-2.792590
C	2.630120	3.324421	-3.138529
C	0.190087	-2.409064	-1.592212
C	-0.745307	-2.577322	-0.450945
C	-1.742967	-1.643628	-0.021434
C	-0.805635	-3.608511	0.421102
C	-2.326587	-2.181581	1.074834
C	-3.401910	-1.704981	1.987801
C	-3.750705	-0.270752	1.696654
C	-4.892698	0.053503	0.972920
C	-2.903391	0.755745	2.110010
C	-5.186586	1.376777	0.666802
C	-3.191734	2.077195	1.803573
C	-4.335342	2.391520	1.078937
H	1.806675	1.095116	-1.720740
H	3.872662	-0.431264	0.006990
H	2.912292	2.731236	1.526857
H	4.206452	1.575862	1.225587
H	2.974670	1.218910	2.428682
H	0.509460	2.077642	1.007688
H	0.591079	0.437546	1.642523
H	0.151723	0.720787	-0.042897
H	4.783777	1.578190	-1.043980
H	5.316034	3.428368	-3.865002
H	5.063275	4.584662	-2.575542
H	5.982241	3.110657	-2.261053
H	1.707210	2.824574	-2.850049
H	2.494200	4.393730	-2.955312
H	2.745468	3.211122	-4.219901
H	0.759958	-3.320142	-1.779999
H	-0.348410	-2.156670	-2.504901
H	-1.980906	-0.694556	-0.475199
H	-0.251993	-4.530629	0.508133
H	-3.069617	-1.809798	3.025275
H	-4.289792	-2.336155	1.884857
H	-5.559432	-0.735080	0.643764
H	-2.008406	0.518413	2.674164
H	-6.081226	1.612217	0.104196
H	-2.523708	2.863725	2.131421
H	-4.561193	3.422886	0.839610

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	1.328423
O1	C14	1.437073
O2	C10	1.209398
O3	C18	1.353999
O3	C17	1.350560
C4	C8	1.510048
C4	C5	1.503466
C4	C6	1.519128
C4	C7	1.509468
C5	C6	1.510585
C5	H26	1.083912
C5	C9	1.478584
C6	C10	1.479119
C6	H27	1.085391
C7	H28	1.092262
C7	H30	1.091928
C7	H29	1.089443
C8	H32	1.092195
C8	H31	1.092168
C8	H33	1.087888
C9	H34	1.086701
C9	C11	1.337144
C11	C12	1.499461
C11	C13	1.498698
C12	H36	1.093531
C12	H35	1.093525
C12	H37	1.090209
C13	H40	1.093393
C13	H39	1.093373
C13	H38	1.088499
C14	H42	1.089350
C14	C15	1.485181
C14	H41	1.090908
C15	C16	1.432337
C15	C17	1.351834
C16	H43	1.078543
C16	C18	1.353443
C17	H44	1.079072
C18	C19	1.488951
C19	H45	1.094421
C19	H46	1.094218
C19	C20	1.504472
C20	C22	1.393736
C20	C21	1.390353
C21	C23	1.389652
C21	H47	1.083855
C22	H48	1.084248
C22	C24	1.386822
C23	C25	1.387146
C23	H49	1.082746
C24	C25	1.389869
C24	H50	1.082762
C25	H51	1.082590

Solvation input


CPCM Dielectric	-0.02642880Eh
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	-1079.75242537	Eh
Nuclear Repulsion	2138.12935577	Eh
Electronic Energy	-3217.88178114	Eh
One Electron Energy	-5715.12185043	Eh
Two Electron Energy	2497.24006929	Eh
Potential Energy	-2154.60859173	Eh
Kinetic Energy	1074.85616636	Eh
Virial Ratio	2.00455527
Dispersion correction	-0.024996744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.63941	-15.35388	-0.71448
y	24.12476	-22.79935	1.32541
z	-6.28257	5.71452	-0.56805
μ [Debye]			4.09053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75242537	Eh
Final Single Point Energy	-1079.77742211
CPCM Dielectric	-0.0264288	Eh
Nuclear Repulsion	2138.12935577	Eh
Dispersion correction	-0.024996744	Eh

Report data

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