Resmethrin_RS_CONF78_water

Title:	Resmethrin_RS_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404764
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_RS_CONF78_water
O	2.137553	2.041716	0.157268
O	2.253244	0.300837	1.555505
O	-2.122903	1.587229	-1.011978
C	4.904883	-0.455809	0.159102
C	3.860010	-0.928191	-0.790966
C	3.816229	0.511933	-0.251946
C	4.997407	-1.011292	1.559274
C	6.262114	-0.138246	-0.426136
C	2.824933	-1.926278	-0.429205
C	2.684152	0.905345	0.598887
C	1.673059	-2.076099	-1.089584
C	0.694345	-3.148336	-0.726101
C	1.281522	-1.204954	-2.246528
C	0.928248	2.505580	0.781914
C	-0.269127	1.855241	0.184948
C	-0.719794	0.498152	0.313567
C	-1.162583	2.459651	-0.632182
C	-1.841309	0.390690	-0.434841
C	-2.788732	-0.727040	-0.678220
C	-4.098714	-0.503389	0.037363
C	-5.158579	0.139482	-0.594517
C	-4.245487	-0.895956	1.365166
C	-6.342411	0.387677	0.088386
C	-5.427805	-0.652075	2.049075
C	-6.479887	-0.005692	1.412554
H	4.159863	-0.950243	-1.835146
H	4.112349	1.270525	-0.966549
H	5.397496	-0.260706	2.242946
H	4.054967	-1.362341	1.967553
H	5.689016	-1.855867	1.563537
H	6.787861	0.597767	0.184859
H	6.879714	-1.037354	-0.468433
H	6.186769	0.260505	-1.438499
H	3.040679	-2.597834	0.396031
H	0.497267	-3.803563	-1.578737
H	-0.269090	-2.715114	-0.443641
H	1.044307	-3.765923	0.100823
H	0.197910	-1.086427	-2.298466
H	1.591634	-1.654987	-3.193999
H	1.724007	-0.210302	-2.197414
H	0.905941	3.577410	0.591662
H	0.975926	2.359764	1.861210
H	-0.273820	-0.296600	0.888973
H	-1.239440	3.466706	-1.012113
H	-2.318225	-1.644993	-0.323360
H	-2.959821	-0.848903	-1.750976
H	-5.060558	0.445345	-1.629392
H	-3.426242	-1.397782	1.866946
H	-7.159077	0.888047	-0.415886
H	-5.528489	-0.967968	3.079469
H	-7.402282	0.186836	1.944866

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	1.437975
O1	C10	1.336090
O2	C10	1.210880
O3	C18	1.357972
O3	C17	1.351880
C4	C8	1.511762
C4	C6	1.513490
C4	C7	1.509173
C4	C5	1.489139
C5	C9	1.482711
C5	H26	1.086605
C5	C6	1.538316
C6	H27	1.083423
C6	C10	1.469792
C7	H29	1.085413
C7	H30	1.091626
C7	H28	1.091264
C8	H31	1.091531
C8	H33	1.090669
C8	H32	1.091611
C9	H34	1.085610
C9	C11	1.336174
C11	C13	1.500238
C11	C12	1.496560
C12	H35	1.093229
C12	H36	1.093468
C12	H37	1.089812
C13	H39	1.093801
C13	H40	1.089742
C13	H38	1.091312
C14	H41	1.088813
C14	H42	1.090145
C14	C15	1.487621
C15	C16	1.435735
C15	C17	1.353247
C16	H43	1.077783
C16	C18	1.352575
C17	H44	1.079080
C18	C19	1.485316
C19	H45	1.090844
C19	H46	1.093127
C19	C20	1.509348
C20	C22	1.392376
C20	C21	1.391355
C21	H47	1.083571
C21	C23	1.389034
C22	H48	1.083870
C22	C24	1.387474
C23	H49	1.082406
C23	C25	1.388186
C24	H50	1.082422
C24	C25	1.389189
C25	H51	1.082236

Solvation input


CPCM Dielectric	-0.03102888Eh
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	-1079.73710485	Eh
Nuclear Repulsion	2163.00291068	Eh
Electronic Energy	-3242.74001552	Eh
One Electron Energy	-5765.66456301	Eh
Two Electron Energy	2522.92454749	Eh
Potential Energy	-2154.59803465	Eh
Kinetic Energy	1074.86092981	Eh
Virial Ratio	2.00453656
Dispersion correction	-0.026624637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.64797	-16.38271	0.26526
y	-12.59531	12.72386	0.12855
z	-3.49426	2.52193	-0.97233
μ [Debye]			2.58254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73710485	Eh
Final Single Point Energy	-1079.76372949
CPCM Dielectric	-0.03102888	Eh
Nuclear Repulsion	2163.00291068	Eh
Dispersion correction	-0.026624637	Eh

Report data

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