Resmethrin_RR_CONF35_water

Title:	Resmethrin_RR_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405035
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_CONF35_water
O	2.071936	-1.987946	0.384377
O	2.174532	-2.101413	-1.843201
O	-2.116627	-2.083045	-0.746681
C	3.989947	0.428304	0.159812
C	2.575045	0.869160	0.278471
C	2.956744	-0.141674	-0.798824
C	4.992101	1.354994	-0.487261
C	4.594799	-0.418123	1.252396
C	2.072878	2.207407	-0.114132
C	2.384146	-1.496685	-0.811726
C	0.801585	2.412299	-0.471559
C	0.278053	3.774584	-0.800304
C	-0.180179	1.275742	-0.550130
C	1.192429	-3.127987	0.430248
C	-0.212600	-2.683964	0.224387
C	-1.098437	-2.151513	1.217487
C	-0.888612	-2.611529	-0.946831
C	-2.239584	-1.806386	0.577819
C	-3.507721	-1.179475	1.034325
C	-3.564497	0.292417	0.700549
C	-4.013627	0.727060	-0.543478
C	-3.126545	1.237531	1.623956
C	-4.022295	2.079573	-0.858484
C	-3.133652	2.590032	1.312153
C	-3.580991	3.015315	0.068012
H	2.036352	0.420098	1.109474
H	3.027219	0.257661	-1.804256
H	5.393298	2.058634	0.244684
H	4.560824	1.933169	-1.304457
H	5.830882	0.786151	-0.892122
H	5.333416	-1.112456	0.847754
H	3.859972	-0.992234	1.811256
H	5.110407	0.227359	1.966009
H	2.759450	3.047701	-0.070252
H	1.050446	4.540633	-0.732745
H	-0.142453	3.801080	-1.808702
H	-0.534373	4.052193	-0.122927
H	0.190369	0.464011	-1.180535
H	-0.374187	0.844620	0.434812
H	-1.137633	1.598150	-0.958323
H	1.327495	-3.543339	1.426687
H	1.494685	-3.882863	-0.294576
H	-0.903335	-2.047317	2.273460
H	-0.644125	-2.898344	-1.957358
H	-3.578677	-1.316992	2.113737
H	-4.360050	-1.699149	0.589528
H	-4.364969	0.004649	-1.270743
H	-2.774540	0.911113	2.595529
H	-4.376036	2.403156	-1.828959
H	-2.790017	3.312199	2.041589
H	-3.588170	4.069525	-0.176659

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	1.440601
O1	C10	1.330216
O2	C10	1.213909
O3	C17	1.351805
O3	C18	1.358661
C4	C5	1.486735
C4	C7	1.510553
C4	C6	1.520318
C4	C8	1.508650
C5	H26	1.087388
C5	C9	1.482300
C5	C6	1.525793
C6	C10	1.471085
C6	H27	1.084126
C7	H29	1.089998
C7	H30	1.091352
C7	H28	1.091701
C8	H33	1.091669
C8	H31	1.091507
C8	H32	1.087152
C9	C11	1.336383
C9	H34	1.086002
C11	C12	1.495988
C11	C13	1.503927
C12	H36	1.092883
C12	H35	1.089948
C12	H37	1.093591
C13	H40	1.089627
C13	H39	1.092527
C13	H38	1.092531
C14	H41	1.087957
C14	H42	1.089296
C14	C15	1.487831
C15	C17	1.354249
C15	C16	1.433338
C16	H43	1.078889
C16	C18	1.352961
C17	H44	1.078518
C18	C19	1.486468
C19	H46	1.092872
C19	C20	1.510330
C19	H45	1.090448
C20	C21	1.392205
C20	C22	1.392021
C21	C23	1.388739
C21	H47	1.083620
C22	C24	1.387995
C22	H48	1.083702
C23	C25	1.388797
C23	H49	1.082433
C24	C25	1.388836
C24	H50	1.082445
C25	H51	1.082254

Solvation input


CPCM Dielectric	-0.02915073Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.73618719	Eh
Nuclear Repulsion	2233.71229992	Eh
Electronic Energy	-3313.44848711	Eh
One Electron Energy	-5906.76191497	Eh
Two Electron Energy	2593.31342786	Eh
Potential Energy	-2154.59829048	Eh
Kinetic Energy	1074.86210329	Eh
Virial Ratio	2.00453461
Dispersion correction	-0.029536955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.54312	-11.82728	-0.28416
y	16.19329	-15.58738	0.60591
z	2.99086	-1.44376	1.54710
μ [Debye]			4.28457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73618719	Eh
Final Single Point Energy	-1079.76572415
CPCM Dielectric	-0.02915073	Eh
Nuclear Repulsion	2233.71229992	Eh
Dispersion correction	-0.029536955	Eh

Report data

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