Resmethrin_RR_CONF7_octanol

Title:	Resmethrin_RR_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416129
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_CONF7_octanol
O	1.781328	-2.156256	-0.893616
O	2.484414	-1.833712	1.204343
O	-1.962256	-1.937881	1.274452
C	4.158637	0.525963	-0.067541
C	2.878882	1.027466	0.500893
C	2.856715	-0.154212	-0.459111
C	4.820822	1.309325	-1.175748
C	5.143191	-0.170454	0.838898
C	2.233551	2.301340	0.093901
C	2.390731	-1.449641	0.060683
C	0.910696	2.457452	-0.008418
C	0.304074	3.757297	-0.438509
C	-0.060007	1.344905	0.261626
C	0.964544	-3.265093	-0.480464
C	-0.355277	-2.761403	-0.013092
C	-1.472113	-2.394154	-0.832122
C	-0.716353	-2.452737	1.255260
C	-2.419458	-1.903403	0.000738
C	-3.767782	-1.321171	-0.229033
C	-3.748714	0.187844	-0.156870
C	-3.985142	0.851445	1.043165
C	-3.453798	0.939068	-1.291640
C	-3.929942	2.238013	1.107375
C	-3.400919	2.324182	-1.231591
C	-3.637378	2.978870	-0.029650
H	2.709518	0.736162	1.535377
H	2.515679	0.066880	-1.464019
H	4.100204	1.774700	-1.848909
H	5.461117	0.660605	-1.776513
H	5.449390	2.102054	-0.764037
H	4.671124	-0.658446	1.688668
H	5.855989	0.556222	1.234590
H	5.714178	-0.924056	0.292545
H	2.881805	3.146578	-0.120715
H	1.059411	4.509916	-0.665929
H	-0.315181	3.622637	-1.329624
H	-0.354274	4.161480	0.335083
H	0.355559	0.557742	0.889174
H	-0.957374	1.721225	0.757155
H	-0.388883	0.882624	-0.673518
H	1.467501	-3.862184	0.280256
H	0.854050	-3.880402	-1.371974
H	-1.552424	-2.490363	-1.903964
H	-0.217070	-2.552563	2.206411
H	-4.477346	-1.723256	0.498980
H	-4.109246	-1.641625	-1.214278
H	-4.219756	0.282133	1.935183
H	-3.264730	0.434949	-2.232695
H	-4.118586	2.740361	2.047899
H	-3.176137	2.892932	-2.125138
H	-3.596558	4.059596	0.019292

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	1.334677
O1	C14	1.437828
O2	C10	1.210060
O3	C18	1.353724
O3	C17	1.348228
C4	C6	1.520186
C4	C8	1.508633
C4	C5	1.487412
C4	C7	1.510056
C5	C9	1.484874
C5	H26	1.087979
C5	C6	1.522650
C6	C10	1.471551
C6	H27	1.083987
C7	H30	1.092256
C7	H29	1.091666
C7	H28	1.090417
C8	H32	1.092113
C8	H31	1.087701
C8	H33	1.091991
C9	H34	1.086610
C9	C11	1.335959
C11	C13	1.500983
C11	C12	1.497520
C12	H35	1.090270
C12	H36	1.093479
C12	H37	1.093266
C13	H38	1.089099
C13	H39	1.091986
C13	H40	1.093781
C14	H42	1.088855
C14	H41	1.090036
C14	C15	1.487974
C15	C16	1.432831
C15	C17	1.354388
C16	C18	1.353497
C16	H43	1.079144
C17	H44	1.078859
C18	C19	1.486528
C19	C20	1.510860
C19	H46	1.090869
C19	H45	1.093232
C20	C22	1.392486
C20	C21	1.391527
C21	C23	1.389151
C21	H47	1.083908
C22	H48	1.084190
C22	C24	1.387423
C23	H49	1.082832
C23	C25	1.388268
C24	H50	1.082788
C24	C25	1.388953
C25	H51	1.082603

Solvation input


CPCM Dielectric	-0.02326952Eh
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	-1079.75214175	Eh
Nuclear Repulsion	2217.71598042	Eh
Electronic Energy	-3297.46812217	Eh
One Electron Energy	-5874.85467739	Eh
Two Electron Energy	2577.38655521	Eh
Potential Energy	-2154.61474992	Eh
Kinetic Energy	1074.86260817	Eh
Virial Ratio	2.00454898
Dispersion correction	-0.028779160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.77512	-12.35928	-0.58416
y	16.09895	-15.74133	0.35762
z	-3.98575	2.84687	-1.13887
μ [Debye]			3.37798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75214175	Eh
Final Single Point Energy	-1079.78092091
CPCM Dielectric	-0.02326952	Eh
Nuclear Repulsion	2217.71598042	Eh
Dispersion correction	-0.028779160	Eh

Report data

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