Resmethrin_RR_CONF46_water

Title:	Resmethrin_RR_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463208
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF46_water
O	1.639940	-2.160334	-0.158337
O	1.054928	-1.080898	-2.032806
O	-2.232099	-3.336335	1.463318
C	1.379224	1.329259	-0.001384
C	2.452919	1.357502	-1.050044
C	2.201839	0.079624	-0.283385
C	1.611244	1.983054	1.339116
C	-0.060023	1.414538	-0.450274
C	3.734691	2.065257	-0.863809
C	1.578346	-1.082317	-0.940570
C	4.337506	2.863411	-1.751451
C	5.656770	3.502487	-1.435683
C	3.799398	3.197800	-3.109147
C	0.849231	-3.313496	-0.504245
C	-0.515785	-3.160039	0.065299
C	-1.546966	-2.252829	-0.343077
C	-0.993085	-3.787997	1.165077
C	-2.559757	-2.392829	0.543853
C	-3.847379	-1.663653	0.715460
C	-3.604899	-0.207186	1.034682
C	-2.961587	0.156357	2.217361
C	-3.980417	0.790832	0.143026
C	-2.700468	1.488470	2.499711
C	-3.721041	2.127907	0.423952
C	-3.080231	2.480337	1.602186
H	2.067974	1.346061	-2.063857
H	2.916301	-0.169830	0.493612
H	0.926765	1.570156	2.083077
H	1.420995	3.056434	1.278781
H	2.625031	1.843263	1.711477
H	-0.217272	1.053079	-1.464314
H	-0.386576	2.455831	-0.424416
H	-0.713695	0.849873	0.218693
H	4.233578	1.905025	0.087846
H	5.587232	4.592075	-1.487550
H	6.019132	3.233941	-0.443571
H	6.417714	3.208520	-2.163374
H	2.813304	2.784192	-3.310300
H	3.733874	4.281458	-3.234826
H	4.476335	2.840182	-3.889468
H	1.361316	-4.160842	-0.052021
H	0.835555	-3.464313	-1.583272
H	-1.533107	-1.570285	-1.177595
H	-0.580749	-4.548320	1.810158
H	-4.427253	-2.134732	1.512069
H	-4.443086	-1.745588	-0.195375
H	-2.658968	-0.609728	2.922161
H	-4.479524	0.522340	-0.780534
H	-2.199830	1.754245	3.421989
H	-4.020835	2.892539	-0.280963
H	-2.875786	3.520204	1.821366

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	1.333343
O1	C14	1.440367
O2	C10	1.211176
O3	C17	1.352073
O3	C18	1.357564
C4	C5	1.501102
C4	C6	1.522435
C4	C7	1.509378
C4	C8	1.510035
C5	H26	1.084495
C5	C6	1.511218
C5	C9	1.475988
C6	C10	1.473344
C6	H27	1.084623
C7	H29	1.091778
C7	H30	1.089017
C7	H28	1.092005
C8	H33	1.092543
C8	H32	1.091603
C8	H31	1.087960
C9	H34	1.086375
C9	C11	1.337290
C11	C13	1.498237
C11	C12	1.499528
C12	H35	1.093036
C12	H36	1.089821
C12	H37	1.093154
C13	H39	1.092888
C13	H38	1.088079
C13	H40	1.093177
C14	H42	1.089602
C14	H41	1.088454
C14	C15	1.487010
C15	C16	1.432877
C15	C17	1.353388
C16	H43	1.078183
C16	C18	1.353510
C17	H44	1.079000
C18	C19	1.489670
C19	C20	1.510627
C19	H46	1.091421
C19	H45	1.092133
C20	C21	1.394541
C20	C22	1.390001
C21	C23	1.386517
C21	H47	1.084070
C22	H48	1.083586
C22	C24	1.390671
C23	H49	1.082530
C23	C25	1.390529
C24	C25	1.386751
C24	H50	1.082333
C25	H51	1.082202

Solvation input


CPCM Dielectric	-0.02938589Eh
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	-1079.73928640	Eh
Nuclear Repulsion	2171.59450755	Eh
Electronic Energy	-3251.33379395	Eh
One Electron Energy	-5782.69324994	Eh
Two Electron Energy	2531.35945599	Eh
Potential Energy	-2154.58567065	Eh
Kinetic Energy	1074.84638426	Eh
Virial Ratio	2.00455219
Dispersion correction	-0.026358528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.80494	-15.70440	0.10054
y	23.35026	-23.05821	0.29205
z	-4.54326	5.33835	0.79510
μ [Debye]			2.16811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7392864	Eh
Final Single Point Energy	-1079.76564492
CPCM Dielectric	-0.02938589	Eh
Nuclear Repulsion	2171.59450755	Eh
Dispersion correction	-0.026358528	Eh

Report data

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