Resmethrin_RR_CONF25_octanol

Title:	Resmethrin_RR_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416243
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_CONF25_octanol
O	1.842191	-2.151458	-0.892677
O	2.233628	-1.686700	1.260089
O	-2.515771	-2.339079	-0.787259
C	4.101152	0.573340	0.132192
C	2.742725	1.125373	0.381168
C	2.894702	-0.144284	-0.448099
C	4.980482	1.249359	-0.892677
C	4.877656	-0.023724	1.279563
C	2.215639	2.358548	-0.252837
C	2.318469	-1.387060	0.090835
C	0.936469	2.494494	-0.613703
C	0.408770	3.764900	-1.202087
C	-0.049786	1.371396	-0.443574
C	1.008722	-3.271139	-0.548358
C	-0.396065	-2.824237	-0.346307
C	-0.976964	-2.176725	0.794234
C	-1.384430	-2.888839	-1.269440
C	-2.262476	-1.902437	0.469750
C	-3.360426	-1.204621	1.191445
C	-3.475216	0.251730	0.801029
C	-3.968130	0.622070	-0.448944
C	-3.063242	1.249769	1.678701
C	-4.041020	1.959036	-0.812653
C	-3.138254	2.589199	1.318752
C	-3.625343	2.948093	0.070221
H	2.357594	0.928347	1.380188
H	2.766588	-0.022809	-1.517662
H	5.526207	2.082160	-0.443838
H	4.412393	1.641131	-1.736993
H	5.717993	0.548644	-1.288926
H	5.530056	-0.829124	0.935824
H	4.241719	-0.420268	2.067661
H	5.513839	0.742300	1.728196
H	2.900907	3.190588	-0.388973
H	-0.388725	4.179913	-0.579276
H	1.182990	4.525008	-1.308937
H	-0.032860	3.588258	-2.186542
H	0.236258	0.492968	-1.027005
H	-0.119703	1.047469	0.596762
H	-1.049773	1.660660	-0.766115
H	1.402344	-3.794820	0.323056
H	1.074840	-3.944388	-1.401866
H	-0.499397	-1.946201	1.732958
H	-1.424374	-3.292383	-2.269784
H	-3.164077	-1.281224	2.261517
H	-4.307986	-1.719100	1.008908
H	-4.304624	-0.137488	-1.144819
H	-2.675914	0.978201	2.653907
H	-4.428322	2.229758	-1.786931
H	-2.812620	3.351999	2.014747
H	-3.684319	3.991248	-0.213377

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	1.333582
O1	C14	1.437676
O2	C10	1.210015
O3	C18	1.354580
O3	C17	1.347096
C4	C5	1.487297
C4	C7	1.510159
C4	C8	1.508610
C4	C6	1.518961
C5	C9	1.483409
C5	H26	1.088663
C5	C6	1.524077
C6	C10	1.472069
C6	H27	1.084036
C7	H30	1.091759
C7	H29	1.090449
C7	H28	1.092167
C8	H32	1.087548
C8	H31	1.091994
C8	H33	1.092151
C9	H34	1.086469
C9	C11	1.336032
C11	C12	1.496193
C11	C13	1.504324
C12	H37	1.093339
C12	H36	1.090228
C12	H35	1.093676
C13	H40	1.089807
C13	H39	1.091841
C13	H38	1.092634
C14	H42	1.089088
C14	H41	1.090203
C14	C15	1.487942
C15	C16	1.434416
C15	C17	1.353962
C16	H43	1.078153
C16	C18	1.353907
C17	H44	1.079413
C18	C19	1.487711
C19	H45	1.090631
C19	C20	1.512137
C19	H46	1.093562
C20	C21	1.393753
C20	C22	1.391443
C21	C23	1.387471
C21	H47	1.083697
C22	C24	1.388979
C22	H48	1.083881
C23	C25	1.389420
C23	H49	1.082825
C24	C25	1.387404
C24	H50	1.082733
C25	H51	1.082626

Solvation input


CPCM Dielectric	-0.02275945Eh
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	-1079.75048170	Eh
Nuclear Repulsion	2215.16191514	Eh
Electronic Energy	-3294.91239683	Eh
One Electron Energy	-5869.74180668	Eh
Two Electron Energy	2574.82940985	Eh
Potential Energy	-2154.60822632	Eh
Kinetic Energy	1074.85774462	Eh
Virial Ratio	2.00455199
Dispersion correction	-0.028410222	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.13561	-13.42244	-0.28683
y	16.60042	-16.27411	0.32631
z	-1.50167	0.79818	-0.70350
μ [Debye]			2.10165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7504817	Eh
Final Single Point Energy	-1079.77889192
CPCM Dielectric	-0.02275945	Eh
Nuclear Repulsion	2215.16191514	Eh
Dispersion correction	-0.028410222	Eh

Report data

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