Resmethrin_RR_CONF23_water

Title:	Resmethrin_RR_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409202
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_CONF23_water
O	1.706258	-2.047954	-1.132059
O	2.209484	-1.865045	1.038913
O	-2.009580	-2.635274	1.199488
C	3.843519	0.665843	0.240118
C	2.432151	1.103973	0.432757
C	2.732282	-0.081586	-0.474290
C	4.733731	1.480608	-0.667823
C	4.592546	0.055807	1.399141
C	1.900445	2.365144	-0.143858
C	2.219490	-1.402979	-0.080580
C	0.779176	2.472171	-0.861505
C	0.323233	3.790982	-1.404412
C	-0.092632	1.299013	-1.203684
C	0.940112	-3.240233	-0.882771
C	-0.372014	-2.895384	-0.275357
C	-1.423428	-2.129363	-0.875443
C	-0.786901	-3.168921	0.982622
C	-2.389126	-1.993071	0.062882
C	-3.669748	-1.235761	0.089319
C	-3.454314	0.246934	0.295356
C	-3.971953	1.167567	-0.609842
C	-2.721318	0.719504	1.383337
C	-3.767072	2.531222	-0.434739
C	-2.512268	2.079176	1.558870
C	-3.035142	2.991900	0.649869
H	2.008003	0.819714	1.394027
H	2.659143	0.122560	-1.536258
H	5.547268	0.865814	-1.057191
H	5.181999	2.311621	-0.119907
H	4.194172	1.894965	-1.519411
H	5.321997	-0.679960	1.054975
H	3.944228	-0.425335	2.126900
H	5.143686	0.839910	1.922134
H	2.474140	3.265694	0.060132
H	-0.655336	4.060079	-0.998200
H	1.019960	4.597015	-1.175397
H	0.202696	3.743793	-2.489918
H	0.182174	0.878097	-2.174877
H	-0.033301	0.499450	-0.467926
H	-1.137562	1.603028	-1.282732
H	1.497088	-3.942240	-0.261109
H	0.815168	-3.689740	-1.866491
H	-1.445137	-1.719995	-1.873760
H	-0.341503	-3.714732	1.799551
H	-4.313009	-1.634547	0.877847
H	-4.198385	-1.395451	-0.851433
H	-4.538873	0.815759	-1.463702
H	-2.306862	0.022425	2.102091
H	-4.177026	3.232076	-1.150620
H	-1.939301	2.428033	2.408408
H	-2.871297	4.052867	0.787141

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	1.336042
O1	C14	1.438977
O2	C10	1.211144
O3	C17	1.351575
O3	C18	1.359541
C4	C8	1.508814
C4	C6	1.517853
C4	C7	1.510191
C4	C5	1.490311
C5	H26	1.088460
C5	C9	1.485176
C5	C6	1.522617
C6	C10	1.471069
C6	H27	1.083882
C7	H29	1.091668
C7	H30	1.089962
C7	H28	1.091523
C8	H32	1.086944
C8	H31	1.091743
C8	H33	1.091831
C9	H34	1.087073
C9	C11	1.335558
C11	C12	1.497296
C11	C13	1.501145
C12	H36	1.089755
C12	H37	1.093197
C12	H35	1.093169
C13	H38	1.093574
C13	H39	1.088192
C13	H40	1.091124
C14	H42	1.088748
C14	H41	1.090642
C14	C15	1.486455
C15	C16	1.432607
C15	C17	1.352577
C16	H43	1.079208
C16	C18	1.353367
C17	H44	1.078732
C18	C19	1.488022
C19	C20	1.512365
C19	H46	1.090859
C19	H45	1.092974
C20	C22	1.394385
C20	C21	1.391006
C21	C23	1.390033
C21	H47	1.083625
C22	C24	1.386803
C22	H48	1.083651
C23	C25	1.387199
C23	H49	1.082471
C24	H50	1.082454
C24	C25	1.390232
C25	H51	1.082285

Solvation input


CPCM Dielectric	-0.02835232Eh
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	-1079.73731514	Eh
Nuclear Repulsion	2239.21870910	Eh
Electronic Energy	-3318.95602425	Eh
One Electron Energy	-5918.09714631	Eh
Two Electron Energy	2599.14112206	Eh
Potential Energy	-2154.59231755	Eh
Kinetic Energy	1074.85500241	Eh
Virial Ratio	2.00454230
Dispersion correction	-0.029332745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.62168	-12.05310	-0.43141
y	17.86434	-17.31375	0.55058
z	-5.53148	4.23348	-1.29800
μ [Debye]			3.74781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73731514	Eh
Final Single Point Energy	-1079.76664789
CPCM Dielectric	-0.02835232	Eh
Nuclear Repulsion	2239.2187091	Eh
Dispersion correction	-0.029332745	Eh

Report data

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