Resmethrin_RR_CONF84_water

Title:	Resmethrin_RR_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404933
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_CONF84_water
O	1.473854	-2.224023	-1.249801
O	1.956680	-1.839749	0.897895
O	-2.192083	-3.228227	1.228299
C	3.674872	0.528202	-0.235569
C	2.315745	1.059623	0.099667
C	2.446124	-0.183522	-0.767653
C	4.508524	1.240935	-1.272899
C	4.504776	-0.072051	0.872215
C	1.757796	2.285369	-0.508026
C	1.960494	-1.475650	-0.256258
C	1.294771	3.354663	0.147887
C	0.726005	4.523717	-0.598145
C	1.301315	3.507845	1.638043
C	0.783020	-3.430800	-0.905967
C	-0.487432	-3.131618	-0.190325
C	-1.374385	-2.037866	-0.451394
C	-1.031096	-3.813975	0.840996
C	-2.384674	-2.138410	0.444369
C	-3.591588	-1.307049	0.707075
C	-3.384387	0.122935	0.280944
C	-4.155224	0.694103	-0.724590
C	-2.404128	0.899698	0.897729
C	-3.952713	2.014747	-1.111888
C	-2.200913	2.215837	0.515442
C	-2.972853	2.777789	-0.495265
H	2.004724	0.855611	1.119198
H	2.259835	-0.029034	-1.824650
H	3.914902	1.623820	-2.102083
H	5.258548	0.565526	-1.688220
H	5.036311	2.084136	-0.822953
H	5.154552	0.698001	1.292541
H	5.146756	-0.870589	0.495300
H	3.908754	-0.473461	1.688089
H	1.724028	2.304972	-1.593624
H	0.769308	4.385205	-1.678244
H	-0.319027	4.690987	-0.321737
H	1.260007	5.445300	-0.352529
H	1.612023	2.611297	2.171392
H	1.977019	4.316112	1.931804
H	0.311786	3.791315	2.005786
H	1.420154	-4.098783	-0.323032
H	0.592047	-3.909630	-1.865881
H	-1.258971	-1.266512	-1.196587
H	-0.720593	-4.690077	1.388621
H	-3.823044	-1.345103	1.775337
H	-4.460602	-1.725547	0.191438
H	-4.922232	0.103048	-1.210725
H	-1.794328	0.469563	1.683808
H	-4.562546	2.443480	-1.896663
H	-1.443253	2.808042	1.011221
H	-2.811193	3.805581	-0.794181

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	1.335668
O1	C14	1.432405
O2	C10	1.210228
O3	C18	1.356222
O3	C17	1.356833
C4	C8	1.508718
C4	C6	1.516406
C4	C5	1.497337
C4	C7	1.509642
C5	H26	1.085264
C5	C9	1.477515
C5	C6	1.521398
C6	C10	1.472058
C6	H27	1.084349
C7	H28	1.089281
C7	H30	1.091787
C7	H29	1.091423
C8	H31	1.091725
C8	H33	1.087209
C8	H32	1.091726
C9	H34	1.086300
C9	C11	1.337163
C11	C13	1.498023
C11	C12	1.498915
C12	H35	1.089805
C12	H36	1.093834
C12	H37	1.093069
C13	H38	1.088485
C13	H39	1.093694
C13	H40	1.093050
C14	H41	1.091767
C14	C15	1.488523
C14	H42	1.089580
C15	C16	1.432179
C15	C17	1.350853
C16	C18	1.353951
C16	H43	1.078712
C17	H44	1.078823
C18	C19	1.488898
C19	C20	1.506444
C19	H45	1.093711
C19	H46	1.093713
C20	C22	1.394522
C20	C21	1.389792
C21	C23	1.391083
C21	H47	1.083501
C22	H48	1.083878
C22	C24	1.385519
C23	C25	1.386572
C23	H49	1.082396
C24	H50	1.081921
C24	C25	1.390399
C25	H51	1.082516

Solvation input


CPCM Dielectric	-0.03230382Eh
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	-1079.73860551	Eh
Nuclear Repulsion	2193.26917571	Eh
Electronic Energy	-3273.00778123	Eh
One Electron Energy	-5826.13191901	Eh
Two Electron Energy	2553.12413779	Eh
Potential Energy	-2154.59063757	Eh
Kinetic Energy	1074.85203206	Eh
Virial Ratio	2.00454628
Dispersion correction	-0.025961194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.94935	-14.99160	-0.04225
y	22.97772	-22.27269	0.70502
z	-0.86156	-0.07395	-0.93551
μ [Debye]			2.97947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73860551	Eh
Final Single Point Energy	-1079.76456671
CPCM Dielectric	-0.03230382	Eh
Nuclear Repulsion	2193.26917571	Eh
Dispersion correction	-0.025961194	Eh

Report data

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