Resmethrin_RR_CONF334_water

Title:	Resmethrin_RR_CONF334_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405039
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_CONF334_water
O	1.490115	-1.665826	-0.999346
O	2.278473	-1.879659	1.081097
O	-2.038461	-2.635105	1.425319
C	1.754860	1.363918	-0.092529
C	2.579842	1.002643	-1.297690
C	2.666818	0.149669	-0.054694
C	2.162550	2.531669	0.770952
C	0.257938	1.179412	-0.171328
C	3.773913	1.777379	-1.700073
C	2.133497	-1.220918	0.073815
C	3.987571	2.342702	-2.892476
C	5.263669	3.076298	-3.177177
C	3.020555	2.305007	-4.036083
C	0.782779	-2.916767	-0.891385
C	-0.504369	-2.722274	-0.176107
C	-1.681165	-2.085917	-0.689855
C	-0.784216	-3.029946	1.111227
C	-2.578747	-2.055229	0.321093
C	-3.927649	-1.449957	0.456091
C	-3.861939	-0.160100	1.240462
C	-3.323969	0.982698	0.652833
C	-4.288500	-0.098601	2.562079
C	-3.216941	2.164058	1.370995
C	-4.182704	1.084117	3.284882
C	-3.646558	2.217817	2.691802
H	2.002520	0.578956	-2.111869
H	3.555019	0.288538	0.553168
H	1.726584	2.439695	1.767506
H	1.804286	3.468566	0.339815
H	3.242323	2.611550	0.890125
H	-0.215018	2.125172	-0.443534
H	-0.153262	0.874039	0.793190
H	-0.043737	0.443873	-0.914590
H	4.549994	1.881683	-0.946766
H	5.778148	2.645098	-4.040081
H	5.068467	4.122330	-3.427104
H	5.950095	3.053704	-2.330996
H	2.058334	1.863696	-3.783241
H	2.832414	3.315593	-4.407210
H	3.436107	1.742973	-4.876936
H	1.404262	-3.671600	-0.410055
H	0.616124	-3.224545	-1.921886
H	-1.828808	-1.695777	-1.684870
H	-0.219083	-3.519601	1.888761
H	-4.616162	-2.148778	0.936759
H	-4.312004	-1.260603	-0.547202
H	-2.982734	0.945504	-0.375718
H	-4.709201	-0.980249	3.030862
H	-2.798030	3.043961	0.899635
H	-4.519712	1.117735	4.312919
H	-3.564121	3.139059	3.253714

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	C14	1.441122
O1	C10	1.327990
O2	C10	1.212260
O3	C17	1.351919
O3	C18	1.359220
C4	C6	1.519046
C4	C5	1.504503
C4	C7	1.508460
C4	C8	1.510307
C5	C9	1.479166
C5	H26	1.084296
C5	C6	1.510023
C6	H27	1.085210
C6	C10	1.476298
C7	H30	1.089263
C7	H29	1.091791
C7	H28	1.091625
C8	H32	1.092077
C8	H33	1.088331
C8	H31	1.091900
C9	H34	1.086578
C9	C11	1.336811
C11	C13	1.498125
C11	C12	1.499214
C12	H37	1.089823
C12	H36	1.093046
C12	H35	1.093264
C13	H38	1.088372
C13	H39	1.092894
C13	H40	1.093435
C14	H42	1.088317
C14	H41	1.089813
C14	C15	1.485328
C15	C16	1.433086
C15	C17	1.352851
C16	H43	1.078917
C16	C18	1.352261
C17	H44	1.078748
C18	C19	1.484626
C19	H45	1.092448
C19	H46	1.090954
C19	C20	1.511055
C20	C22	1.390111
C20	C21	1.393093
C21	H47	1.084316
C21	C23	1.386659
C22	C24	1.390129
C22	H48	1.083536
C23	H49	1.082541
C23	C25	1.389961
C24	C25	1.387253
C24	H50	1.082388
C25	H51	1.082233

Solvation input


CPCM Dielectric	-0.03248447Eh
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	-1079.73949064	Eh
Nuclear Repulsion	2153.51159226	Eh
Electronic Energy	-3233.25108290	Eh
One Electron Energy	-5746.22825654	Eh
Two Electron Energy	2512.97717364	Eh
Potential Energy	-2154.59961591	Eh
Kinetic Energy	1074.86012526	Eh
Virial Ratio	2.00453954
Dispersion correction	-0.025632884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.32998	-13.98121	-0.65123
y	21.54299	-20.72914	0.81384
z	-12.89183	11.37894	-1.51289
μ [Debye]			4.66977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73949064	Eh
Final Single Point Energy	-1079.76512353
CPCM Dielectric	-0.03248447	Eh
Nuclear Repulsion	2153.51159226	Eh
Dispersion correction	-0.025632884	Eh

Report data

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