Resmethrin_RR_CONF651_water

Title:	Resmethrin_RR_CONF651_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409124
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_CONF651_water
O	1.332303	-1.929642	-0.756761
O	2.170398	-1.212490	1.189156
O	-2.234192	-1.769424	1.781267
C	4.164039	0.206350	-0.822183
C	3.243088	1.193096	-0.172015
C	2.659700	-0.030447	-0.832081
C	4.778894	0.556052	-2.154458
C	5.069668	-0.625076	0.050578
C	2.982011	2.534096	-0.752325
C	2.047730	-1.090039	-0.009835
C	3.587913	3.659061	-0.362535
C	3.256280	4.980870	-0.984434
C	4.637701	3.705960	0.704616
C	0.662110	-3.018211	-0.094142
C	-0.656641	-2.601581	0.457804
C	-1.930542	-2.741847	-0.182654
C	-0.909527	-2.005380	1.647910
C	-2.853160	-2.227019	0.662245
C	-4.324518	-2.050422	0.569510
C	-4.711947	-0.613309	0.312653
C	-5.207158	0.190740	1.333336
C	-4.558351	-0.066456	-0.959619
C	-5.550000	1.515113	1.087239
C	-4.901226	1.253865	-1.209019
C	-5.399631	2.049916	-0.184252
H	3.251916	1.151540	0.913469
H	2.188292	0.116928	-1.798121
H	4.093258	1.100630	-2.802814
H	5.090588	-0.346629	-2.682902
H	5.664977	1.178112	-2.011603
H	5.266849	-1.599279	-0.401284
H	4.671354	-0.790268	1.049271
H	6.029455	-0.117652	0.165246
H	2.244868	2.591953	-1.548161
H	2.904397	5.690413	-0.231111
H	4.141266	5.431170	-1.441233
H	2.486898	4.894555	-1.751338
H	4.871123	2.729342	1.125700
H	5.565434	4.125303	0.307003
H	4.330906	4.361721	1.523401
H	1.305011	-3.447321	0.673769
H	0.523377	-3.768611	-0.869850
H	-2.125363	-3.183599	-1.147553
H	-0.282549	-1.707400	2.472921
H	-4.804528	-2.407400	1.484007
H	-4.683168	-2.682629	-0.244173
H	-5.333363	-0.221830	2.327279
H	-4.171633	-0.682930	-1.763099
H	-5.937961	2.127989	1.890623
H	-4.783957	1.661178	-2.205010
H	-5.672371	3.079054	-0.378488

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	1.332166
O1	C14	1.439863
O2	C10	1.211454
O3	C18	1.358206
O3	C17	1.352108
C4	C7	1.508408
C4	C6	1.522894
C4	C8	1.507695
C4	C5	1.498178
C5	C9	1.484319
C5	H26	1.086315
C5	C6	1.507676
C6	C10	1.474222
C6	H27	1.084978
C7	H30	1.092021
C7	H29	1.091439
C7	H28	1.089508
C8	H31	1.091848
C8	H32	1.087810
C8	H33	1.091705
C9	H34	1.086316
C9	C11	1.335889
C11	C12	1.497971
C11	C13	1.497687
C12	H35	1.093055
C12	H36	1.092994
C12	H37	1.089743
C13	H39	1.092993
C13	H38	1.088844
C13	H40	1.092957
C14	C15	1.489070
C14	H42	1.088150
C14	H41	1.089562
C15	C17	1.354902
C15	C16	1.432719
C16	H43	1.078949
C16	C18	1.352822
C17	H44	1.078210
C18	C19	1.484817
C19	H45	1.092771
C19	H46	1.091052
C19	C20	1.510421
C20	C21	1.390512
C20	C22	1.393311
C21	H47	1.083543
C21	C23	1.389989
C22	H48	1.084053
C22	C24	1.386727
C23	H49	1.082385
C23	C25	1.387557
C24	H50	1.082430
C24	C25	1.390055
C25	H51	1.082238

Solvation input


CPCM Dielectric	-0.02975476Eh
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	-1079.73981063	Eh
Nuclear Repulsion	2057.32356471	Eh
Electronic Energy	-3137.06337535	Eh
One Electron Energy	-5554.29990769	Eh
Two Electron Energy	2417.23653234	Eh
Potential Energy	-2154.59500987	Eh
Kinetic Energy	1074.85519924	Eh
Virial Ratio	2.00454444
Dispersion correction	-0.022163485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.17034	-25.09671	0.07363
y	18.14835	-18.19210	-0.04375
z	-7.23770	6.04799	-1.18971
μ [Debye]			3.03183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73981063	Eh
Final Single Point Energy	-1079.76197412
CPCM Dielectric	-0.02975476	Eh
Nuclear Repulsion	2057.32356471	Eh
Dispersion correction	-0.022163485	Eh

Report data

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