Resmethrin_RR_CONF346_octanol

Title:	Resmethrin_RR_CONF346_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416212
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_CONF346_octanol
O	1.508891	-1.633369	-0.917741
O	2.178833	-1.918928	1.194819
O	-2.185580	-2.560379	1.250897
C	1.795058	1.362952	0.045994
C	2.683255	0.992360	-1.110077
C	2.674731	0.128166	0.130614
C	2.172436	2.514784	0.944819
C	0.301441	1.214628	-0.124011
C	3.910594	1.745114	-1.440290
C	2.103002	-1.233247	0.201316
C	4.280946	2.178159	-2.649956
C	5.577615	2.907574	-2.838578
C	3.487572	1.988130	-3.907159
C	0.770637	-2.867776	-0.883881
C	-0.557919	-2.661453	-0.251234
C	-1.692622	-2.007506	-0.832856
C	-0.922657	-2.969132	1.015146
C	-2.648965	-1.970239	0.123392
C	-3.997705	-1.351509	0.182668
C	-3.972208	-0.085137	1.006775
C	-4.427424	-0.073466	2.320267
C	-3.439247	1.084316	0.469325
C	-4.355160	1.085891	3.083345
C	-3.366761	2.243097	1.227790
C	-3.824946	2.246719	2.539652
H	2.148653	0.579059	-1.957568
H	3.525356	0.237696	0.795689
H	1.870504	3.464636	0.498012
H	3.242219	2.567296	1.143458
H	1.665800	2.428178	1.908225
H	-0.133729	2.174783	-0.409393
H	-0.173471	0.904241	0.809408
H	0.027066	0.496926	-0.894748
H	4.579886	1.949711	-0.609208
H	6.136477	3.006662	-1.907846
H	6.217004	2.390942	-3.559923
H	5.411701	3.911127	-3.239714
H	2.500008	1.560705	-3.745109
H	3.350721	2.943086	-4.420783
H	4.020124	1.337816	-4.606766
H	1.342528	-3.647232	-0.379739
H	0.666340	-3.151724	-1.929992
H	-1.775147	-1.611571	-1.833393
H	-0.412190	-3.465873	1.825504
H	-4.724161	-2.056069	0.595413
H	-4.313249	-1.131171	-0.838340
H	-4.844120	-0.975936	2.752116
H	-3.075574	1.087362	-0.552325
H	-4.712962	1.079885	4.105215
H	-2.952377	3.144634	0.794124
H	-3.768033	3.149914	3.133707

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	C14	1.438724
O1	C10	1.328666
O2	C10	1.209528
O3	C17	1.348196
O3	C18	1.354348
C4	C6	1.518447
C4	C5	1.504238
C4	C7	1.508979
C4	C8	1.510561
C5	C9	1.477173
C5	H26	1.083909
C5	C6	1.512024
C6	H27	1.085304
C6	C10	1.478282
C7	H29	1.089335
C7	H28	1.092254
C7	H30	1.091939
C8	H32	1.092315
C8	H31	1.092114
C8	H33	1.088308
C9	H34	1.086512
C9	C11	1.337154
C11	C13	1.498704
C11	C12	1.499658
C12	H35	1.090141
C12	H37	1.093415
C12	H36	1.093648
C13	H39	1.092922
C13	H38	1.088226
C13	H40	1.093604
C14	H42	1.088969
C14	H41	1.090307
C14	C15	1.485891
C15	C16	1.432997
C15	C17	1.353299
C16	H43	1.079189
C16	C18	1.352919
C17	H44	1.078892
C18	C19	1.485072
C19	H45	1.092933
C19	H46	1.091134
C19	C20	1.511126
C20	C21	1.390187
C20	C22	1.393026
C21	C23	1.389827
C21	H47	1.083781
C22	H48	1.084452
C22	C24	1.386830
C23	C25	1.387174
C23	H49	1.082717
C24	C25	1.389579
C24	H50	1.082843
C25	H51	1.082544

Solvation input


CPCM Dielectric	-0.02695846Eh
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	-1079.75286322	Eh
Nuclear Repulsion	2149.85236838	Eh
Electronic Energy	-3229.60523161	Eh
One Electron Energy	-5738.78082936	Eh
Two Electron Energy	2509.17559775	Eh
Potential Energy	-2154.61652772	Eh
Kinetic Energy	1074.86366449	Eh
Virial Ratio	2.00454867
Dispersion correction	-0.025357037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.96748	-15.47808	-0.51059
y	20.72104	-19.96829	0.75275
z	-11.93291	10.54064	-1.39227
μ [Debye]			4.22715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75286322	Eh
Final Single Point Energy	-1079.77822026
CPCM Dielectric	-0.02695846	Eh
Nuclear Repulsion	2149.85236838	Eh
Dispersion correction	-0.025357037	Eh

Report data

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