Resmethrin_RR_CONF66_water

Title:	Resmethrin_RR_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409122
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_CONF66_water
O	1.718745	-2.038064	-0.024404
O	1.148230	-1.251054	-2.039491
O	-2.613158	-2.451522	-0.371780
C	1.044229	1.372443	-0.254881
C	2.121581	1.444436	-1.285018
C	2.048330	0.229725	-0.391870
C	1.168160	2.196619	1.002896
C	-0.387414	1.185018	-0.695221
C	3.264615	2.387998	-1.171015
C	1.601127	-1.064829	-0.931812
C	4.499125	2.148554	-1.620427
C	5.589655	3.166768	-1.487765
C	4.899850	0.867775	-2.285002
C	0.961138	-3.241790	-0.250628
C	-0.477909	-2.946297	-0.024205
C	-1.065311	-2.519443	1.210501
C	-1.465200	-2.879114	-0.946134
C	-2.358147	-2.225873	0.943380
C	-3.438107	-1.617406	1.764724
C	-3.385040	-0.110533	1.665722
C	-4.018708	0.560839	0.623780
C	-2.635697	0.623772	2.580854
C	-3.906650	1.939698	0.501369
C	-2.523078	2.002242	2.461594
C	-3.157467	2.664531	1.418609
H	1.780454	1.259143	-2.301017
H	2.769468	0.162923	0.415364
H	2.198767	2.288963	1.345385
H	0.589573	1.747686	1.812543
H	0.778457	3.203907	0.840752
H	-0.959741	0.644279	0.061665
H	-0.481571	0.647819	-1.636198
H	-0.859180	2.159674	-0.831556
H	3.061303	3.350402	-0.709580
H	5.992938	3.439982	-2.466094
H	5.244714	4.077097	-0.997968
H	6.427444	2.767955	-0.910126
H	4.084567	0.151039	-2.367132
H	5.278341	1.060285	-3.292077
H	5.715924	0.388511	-1.738189
H	1.346735	-3.950994	0.479389
H	1.144344	-3.646589	-1.246235
H	-0.576548	-2.429595	2.168167
H	-1.501219	-3.100732	-2.001198
H	-3.299038	-1.926238	2.801197
H	-4.413462	-1.989844	1.445063
H	-4.605458	0.003946	-0.097184
H	-2.135230	0.110989	3.394074
H	-4.404467	2.448796	-0.313838
H	-1.939635	2.558429	3.184041
H	-3.069515	3.738796	1.322212

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	1.335818
O1	C14	1.440174
O2	C10	1.211094
O3	C18	1.358526
O3	C17	1.352969
C4	C7	1.508850
C4	C5	1.492331
C4	C6	1.527347
C4	C8	1.509513
C5	H26	1.087637
C5	C9	1.486551
C5	C6	1.509504
C6	C10	1.472209
C6	H27	1.084495
C7	H29	1.091711
C7	H28	1.089944
C7	H30	1.092148
C8	H33	1.091377
C8	H32	1.087606
C8	H31	1.092169
C9	C11	1.335410
C9	H34	1.086499
C11	C12	1.497870
C11	C13	1.497543
C12	H37	1.092982
C12	H36	1.089763
C12	H35	1.092891
C13	H39	1.092939
C13	H40	1.093012
C13	H38	1.088642
C14	H41	1.088384
C14	H42	1.090257
C14	C15	1.486418
C15	C16	1.432391
C15	C17	1.352483
C16	H43	1.078928
C16	C18	1.352391
C17	H44	1.078690
C18	C19	1.486994
C19	C20	1.511054
C19	H46	1.091884
C19	H45	1.090410
C20	C21	1.392091
C20	C22	1.392187
C21	C23	1.388810
C21	H47	1.083603
C22	H48	1.083854
C22	C24	1.388195
C23	H49	1.082389
C23	C25	1.388520
C24	H50	1.082441
C24	C25	1.388846
C25	H51	1.082161

Solvation input


CPCM Dielectric	-0.02932874Eh
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	-1079.73801337	Eh
Nuclear Repulsion	2211.95496568	Eh
Electronic Energy	-3291.69297905	Eh
One Electron Energy	-5863.65879681	Eh
Two Electron Energy	2571.96581777	Eh
Potential Energy	-2154.60281585	Eh
Kinetic Energy	1074.86480248	Eh
Virial Ratio	2.00453379
Dispersion correction	-0.028416980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.83874	-16.53824	0.30050
y	17.76934	-17.58773	0.18161
z	-1.09416	2.38932	1.29516
μ [Debye]			3.41087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73801337	Eh
Final Single Point Energy	-1079.76643035
CPCM Dielectric	-0.02932874	Eh
Nuclear Repulsion	2211.95496568	Eh
Dispersion correction	-0.028416980	Eh

Report data

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