Resmethrin_RR_CONF455_water

Title:	Resmethrin_RR_CONF455_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445122
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_CONF455_water
O	1.227776	-1.581805	-1.241757
O	0.839728	0.570010	-1.717911
O	-2.452159	-2.366757	1.234332
C	3.389356	0.816759	0.164456
C	3.707525	1.182217	-1.255348
C	3.005092	-0.122760	-0.969250
C	4.500774	0.337145	1.065316
C	2.331461	1.609332	0.891001
C	5.088341	1.161157	-1.789454
C	1.593957	-0.305418	-1.355336
C	5.780809	2.229333	-2.198195
C	7.174681	2.090937	-2.732068
C	5.265495	3.635132	-2.158589
C	-0.129107	-1.934974	-1.554757
C	-1.020106	-1.807964	-0.370824
C	-1.362507	-0.634403	0.382277
C	-1.707209	-2.822671	0.201755
C	-2.230650	-1.031084	1.340723
C	-2.981630	-0.293949	2.389361
C	-4.449468	-0.188591	2.050168
C	-4.911179	0.849875	1.245519
C	-5.356189	-1.143219	2.500360
C	-6.252912	0.936547	0.902402
C	-6.699358	-1.060857	2.156071
C	-7.151705	-0.020876	1.355425
H	3.062391	1.954600	-1.661938
H	3.607578	-1.022945	-1.028940
H	5.225266	-0.286459	0.542685
H	4.097899	-0.247110	1.894520
H	5.038876	1.186851	1.490461
H	1.807079	0.990292	1.622135
H	1.589858	2.045905	0.225100
H	2.800828	2.431817	1.434144
H	5.571570	0.189611	-1.843058
H	7.881828	2.671032	-2.133573
H	7.512053	1.054758	-2.743373
H	7.243428	2.479962	-3.751133
H	5.894297	4.249504	-1.508794
H	5.310589	4.092765	-3.149933
H	4.242432	3.718644	-1.796821
H	-0.086851	-2.973567	-1.879537
H	-0.488697	-1.339818	-2.394873
H	-1.013432	0.374185	0.231640
H	-1.766515	-3.877845	-0.015969
H	-2.543760	0.701271	2.475112
H	-2.855039	-0.784075	3.357993
H	-4.214601	1.598973	0.887257
H	-5.012072	-1.953208	3.132550
H	-6.597452	1.752958	0.280653
H	-7.393746	-1.809045	2.516113
H	-8.198257	0.045749	1.087973

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	1.332724
O1	C14	1.436603
O2	C10	1.211072
O3	C18	1.358090
O3	C17	1.352414
C4	C6	1.521724
C4	C7	1.508916
C4	C5	1.500211
C4	C8	1.508370
C5	C6	1.509380
C5	C9	1.480664
C5	H26	1.085398
C6	C10	1.474357
C6	H27	1.084843
C7	H30	1.091926
C7	H29	1.091440
C7	H28	1.089456
C8	H33	1.091692
C8	H32	1.088115
C8	H31	1.092128
C9	H34	1.086409
C9	C11	1.337005
C11	C12	1.499017
C11	C13	1.497794
C12	H35	1.093052
C12	H37	1.092959
C12	H36	1.089777
C13	H40	1.088351
C13	H39	1.092806
C13	H38	1.093196
C14	H42	1.090555
C14	H41	1.089010
C14	C15	1.487181
C15	C17	1.352622
C15	C16	1.435843
C16	H43	1.077866
C16	C18	1.352644
C17	H44	1.079033
C18	C19	1.485591
C19	H46	1.092930
C19	C20	1.510199
C19	H45	1.090663
C20	C21	1.392497
C20	C22	1.391449
C21	H47	1.083845
C21	C23	1.387620
C22	H48	1.083588
C22	C24	1.389036
C23	H49	1.082500
C23	C25	1.389143
C24	H50	1.082400
C24	C25	1.388241
C25	H51	1.082239

Solvation input


CPCM Dielectric	-0.03012143Eh
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	-1079.74102369	Eh
Nuclear Repulsion	2044.60757285	Eh
Electronic Energy	-3124.34859654	Eh
One Electron Energy	-5528.57794466	Eh
Two Electron Energy	2404.22934812	Eh
Potential Energy	-2154.58974278	Eh
Kinetic Energy	1074.84871909	Eh
Virial Ratio	2.00455162
Dispersion correction	-0.022477505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.11372	-28.31726	0.79646
y	15.75703	-16.00151	-0.24449
z	-2.35546	2.83118	0.47572
μ [Debye]			2.43858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74102369	Eh
Final Single Point Energy	-1079.76350119
CPCM Dielectric	-0.03012143	Eh
Nuclear Repulsion	2044.60757285	Eh
Dispersion correction	-0.022477505	Eh

Report data

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