Resmethrin_RR_CONF8_water

Title:	Resmethrin_RR_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409085
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_CONF8_water
O	1.799058	-2.184186	-0.917325
O	2.491173	-1.846334	1.183466
O	-1.946082	-1.928383	1.264531
C	4.147593	0.533452	-0.067512
C	2.843986	1.017863	0.455646
C	2.872586	-0.178675	-0.490381
C	4.828482	1.312030	-1.167667
C	5.119458	-0.126974	0.878529
C	2.180419	2.269285	0.013278
C	2.406045	-1.469294	0.034408
C	0.853927	2.421767	-0.034546
C	0.227664	3.699305	-0.501091
C	-0.106188	1.331856	0.338325
C	0.968287	-3.282124	-0.496127
C	-0.343963	-2.760210	-0.027619
C	-1.453384	-2.371102	-0.847357
C	-0.704255	-2.462444	1.243050
C	-2.399153	-1.878018	-0.014997
C	-3.742203	-1.284142	-0.245265
C	-3.714180	0.223157	-0.148876
C	-3.911974	0.867122	1.069160
C	-3.447575	0.991383	-1.279222
C	-3.843761	2.252059	1.155490
C	-3.380361	2.375113	-1.196579
C	-3.575950	3.010303	0.023315
H	2.648693	0.733980	1.487100
H	2.557573	0.025382	-1.506992
H	5.420831	2.127420	-0.747845
H	4.120871	1.744889	-1.874717
H	5.506100	0.667665	-1.730133
H	5.709494	-0.888146	0.365232
H	4.634842	-0.593388	1.732711
H	5.814760	0.619479	1.266080
H	2.816175	3.099580	-0.280888
H	-0.409563	4.132152	0.274261
H	0.972636	4.443179	-0.782999
H	-0.417621	3.523255	-1.365816
H	0.356708	0.520163	0.897553
H	-0.924416	1.727884	0.943931
H	-0.563693	0.900421	-0.556455
H	1.466118	-3.881725	0.265218
H	0.847626	-3.898306	-1.384796
H	-1.530742	-2.456902	-1.920114
H	-0.210148	-2.579599	2.194639
H	-4.459003	-1.693253	0.471330
H	-4.075683	-1.586429	-1.238656
H	-4.126495	0.283726	1.957005
H	-3.290816	0.501020	-2.233126
H	-4.001140	2.739323	2.109367
H	-3.175028	2.957687	-2.085667
H	-3.522842	4.089306	0.090262

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	1.336151
O1	C14	1.439811
O2	C10	1.212328
O3	C18	1.358308
O3	C17	1.351968
C4	C5	1.485846
C4	C7	1.510011
C4	C6	1.520390
C4	C8	1.508535
C5	H26	1.087486
C5	C9	1.483937
C5	C6	1.525611
C6	C10	1.469272
C6	H27	1.083684
C7	H28	1.091782
C7	H30	1.091211
C7	H29	1.089954
C8	H32	1.087208
C8	H31	1.091329
C8	H33	1.091253
C9	H34	1.086328
C9	C11	1.336083
C11	C13	1.499586
C11	C12	1.497322
C12	H36	1.089864
C12	H37	1.093223
C12	H35	1.092971
C13	H38	1.088969
C13	H39	1.092288
C13	H40	1.093654
C14	H41	1.089497
C14	H42	1.088105
C14	C15	1.487916
C15	C16	1.433245
C15	C17	1.353911
C16	C18	1.352935
C16	H43	1.078959
C17	H44	1.078605
C18	C19	1.486437
C19	C20	1.510638
C19	H46	1.090602
C19	H45	1.093015
C20	C22	1.392455
C20	C21	1.391914
C21	C23	1.389301
C21	H47	1.083808
C22	H48	1.083957
C22	C24	1.387824
C23	H49	1.082624
C23	C25	1.388696
C24	H50	1.082604
C24	C25	1.389195
C25	H51	1.082382

Solvation input


CPCM Dielectric	-0.02802919Eh
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	-1079.73949679	Eh
Nuclear Repulsion	2222.58011553	Eh
Electronic Energy	-3302.31961233	Eh
One Electron Energy	-5884.77304512	Eh
Two Electron Energy	2582.45343279	Eh
Potential Energy	-2154.59846163	Eh
Kinetic Energy	1074.85896484	Eh
Virial Ratio	2.00454063
Dispersion correction	-0.029104833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.47476	-12.07187	-0.59711
y	16.10130	-15.69696	0.40435
z	-3.77466	2.53396	-1.24070
μ [Debye]			3.64761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73949679	Eh
Final Single Point Energy	-1079.76860163
CPCM Dielectric	-0.02802919	Eh
Nuclear Repulsion	2222.58011553	Eh
Dispersion correction	-0.029104833	Eh

Report data

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