Resmethrin_RR_CONF36_water

Title:	Resmethrin_RR_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415991
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_CONF36_water
O	2.064128	-2.025144	0.460453
O	2.248089	-2.058257	-1.764443
O	-2.071793	-2.015514	-0.792319
C	3.841689	0.487709	0.443802
C	2.407189	0.876328	0.392163
C	2.950324	-0.121841	-0.626590
C	4.878272	1.449955	-0.088148
C	4.344685	-0.329689	1.608410
C	1.909864	2.190449	-0.083082
C	2.411706	-1.487339	-0.705595
C	0.735237	2.331957	-0.704289
C	0.243634	3.665791	-1.170193
C	-0.148944	1.150071	-0.994446
C	1.183345	-3.164905	0.433408
C	-0.211427	-2.701358	0.206510
C	-1.112142	-2.186962	1.195143
C	-0.851013	-2.566072	-0.979207
C	-2.225312	-1.788370	0.538083
C	-3.484986	-1.139928	0.983963
C	-3.513059	0.328692	0.634537
C	-2.898797	1.257454	1.470738
C	-4.115002	0.774597	-0.537314
C	-2.893336	2.606344	1.147870
C	-4.109839	2.124948	-0.864846
C	-3.500571	3.044677	-0.022642
H	1.791348	0.412560	1.159505
H	3.117535	0.284209	-1.617807
H	5.158421	2.174364	0.678815
H	4.527808	2.004029	-0.958828
H	5.782543	0.913399	-0.380535
H	5.143854	-1.005418	1.298758
H	3.568027	-0.919831	2.088156
H	4.757797	0.338312	2.366602
H	2.527606	3.065709	0.095894
H	0.027907	3.649399	-2.241682
H	-0.693197	3.932220	-0.673613
H	0.965465	4.460181	-0.981375
H	0.230384	0.575731	-1.843620
H	-0.208925	0.464890	-0.148619
H	-1.163030	1.460218	-1.245813
H	1.289122	-3.623190	1.414315
H	1.503492	-3.888998	-0.314547
H	-0.944715	-2.128735	2.259350
H	-0.582180	-2.816154	-1.993410
H	-3.559972	-1.266993	2.064392
H	-4.345844	-1.647139	0.541958
H	-2.422469	0.919906	2.383893
H	-4.599626	0.063725	-1.195939
H	-2.417077	3.316850	1.810984
H	-4.586661	2.458738	-1.777342
H	-3.499916	4.097162	-0.274276

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	1.330305
O1	C14	1.440682
O2	C10	1.214033
O3	C17	1.352163
O3	C18	1.358356
C4	C7	1.511090
C4	C5	1.487105
C4	C6	1.520468
C4	C8	1.509124
C5	H26	1.087729
C5	C9	1.483275
C5	C6	1.526170
C6	C10	1.470012
C6	H27	1.084134
C7	H28	1.091551
C7	H29	1.089911
C7	H30	1.091370
C8	H33	1.091669
C8	H31	1.091405
C8	H32	1.087024
C9	H34	1.086148
C9	C11	1.336290
C11	C12	1.495946
C11	C13	1.504268
C12	H35	1.093113
C12	H37	1.089838
C12	H36	1.093265
C13	H39	1.090181
C13	H40	1.089838
C13	H38	1.093093
C14	H42	1.089147
C14	H41	1.087838
C14	C15	1.487194
C15	C17	1.353993
C15	C16	1.432929
C16	H43	1.078869
C16	C18	1.352683
C17	H44	1.078619
C18	C19	1.485283
C19	H46	1.092569
C19	C20	1.509878
C19	H45	1.090456
C20	C21	1.392533
C20	C22	1.390828
C21	C23	1.387003
C21	H47	1.083826
C22	C24	1.389515
C22	H48	1.083506
C23	H49	1.082295
C23	C25	1.389593
C24	H50	1.082323
C24	C25	1.387954
C25	H51	1.082148

Solvation input


CPCM Dielectric	-0.02918944Eh
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	-1079.73648356	Eh
Nuclear Repulsion	2245.61086551	Eh
Electronic Energy	-3325.34734908	Eh
One Electron Energy	-5930.56972920	Eh
Two Electron Energy	2605.22238012	Eh
Potential Energy	-2154.60631634	Eh
Kinetic Energy	1074.86983278	Eh
Virial Ratio	2.00452767
Dispersion correction	-0.029961268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.88897	-11.24495	-0.35598
y	16.02292	-15.44225	0.58068
z	2.59147	-1.11042	1.48106
μ [Debye]			4.14355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73648356	Eh
Final Single Point Energy	-1079.76644483
CPCM Dielectric	-0.02918944	Eh
Nuclear Repulsion	2245.61086551	Eh
Dispersion correction	-0.029961268	Eh

Report data

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