Resmethrin_RR_CONF497_water

Title:	Resmethrin_RR_CONF497_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445114
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_CONF497_water
O	1.518240	-1.585475	0.253187
O	1.366090	-1.023367	-1.906881
O	-2.781885	-1.915008	-0.580361
C	2.021505	1.825044	-0.722561
C	3.211966	1.256756	-1.412363
C	2.496329	0.420117	-0.370133
C	2.227549	2.855070	0.361155
C	0.746991	2.035667	-1.501314
C	4.587819	1.757693	-1.158695
C	1.742636	-0.774879	-0.781790
C	5.694264	1.010403	-1.183640
C	7.045857	1.610796	-0.946029
C	5.688949	-0.463604	-1.446286
C	0.733283	-2.769362	0.020546
C	-0.721818	-2.460778	0.045153
C	-1.555775	-2.367179	1.206376
C	-1.524723	-2.174834	-1.006552
C	-2.793430	-2.036627	0.773306
C	-4.067457	-1.752915	1.479431
C	-4.376056	-0.274848	1.524292
C	-3.598858	0.574715	2.308688
C	-5.421342	0.264255	0.783866
C	-3.865593	1.934172	2.356103
C	-5.690769	1.627241	0.828162
C	-4.914943	2.465282	1.615140
H	3.023059	0.928262	-2.431272
H	2.980110	0.337263	0.596227
H	2.324196	3.852739	-0.071057
H	3.118884	2.663046	0.957603
H	1.372658	2.870995	1.038985
H	-0.129731	1.911434	-0.862928
H	0.644174	1.365174	-2.351203
H	0.725115	3.055395	-1.889939
H	4.690192	2.822363	-0.966553
H	7.700877	1.454336	-1.806628
H	6.991740	2.681903	-0.752628
H	7.539477	1.137272	-0.093471
H	6.313058	-0.700610	-2.311518
H	6.119197	-1.007327	-0.601277
H	4.694597	-0.865715	-1.632758
H	0.995130	-3.437822	0.838752
H	1.029755	-3.249504	-0.912035
H	-1.264273	-2.532017	2.231838
H	-1.356413	-2.131140	-2.070809
H	-3.976866	-2.143796	2.493667
H	-4.891338	-2.290607	1.005301
H	-2.779063	0.166557	2.888633
H	-6.034029	-0.385513	0.170559
H	-3.256946	2.580382	2.975182
H	-6.509200	2.032336	0.247374
H	-5.125071	3.526025	1.652981

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	1.333640
O1	C14	1.439398
O2	C10	1.212173
O3	C18	1.359168
O3	C17	1.352629
C4	C8	1.508378
C4	C7	1.509254
C4	C5	1.488615
C4	C6	1.524298
C5	C9	1.486020
C5	H26	1.087092
C5	C6	1.516029
C6	C10	1.471574
C6	H27	1.083864
C7	H28	1.091555
C7	H30	1.091121
C7	H29	1.089542
C8	H31	1.091610
C8	H33	1.091491
C8	H32	1.087402
C9	C11	1.335397
C9	H34	1.086702
C11	C12	1.497910
C11	C13	1.497233
C12	H36	1.089772
C12	H35	1.092777
C12	H37	1.093042
C13	H40	1.088669
C13	H38	1.092845
C13	H39	1.093064
C14	C15	1.487665
C14	H41	1.088514
C14	H42	1.090018
C15	C17	1.353700
C15	C16	1.432719
C16	C18	1.352259
C16	H43	1.078757
C17	H44	1.078369
C18	C19	1.483998
C19	C20	1.510605
C19	H45	1.090720
C19	H46	1.092104
C20	C22	1.389779
C20	C21	1.393223
C21	H47	1.083971
C21	C23	1.386189
C22	C24	1.390066
C22	H48	1.083388
C23	C25	1.390050
C23	H49	1.082265
C24	C25	1.386922
C24	H50	1.082241
C25	H51	1.082017

Solvation input


CPCM Dielectric	-0.02911284Eh
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	-1079.73985599	Eh
Nuclear Repulsion	2096.99993356	Eh
Electronic Energy	-3176.73978955	Eh
One Electron Energy	-5633.59569868	Eh
Two Electron Energy	2456.85590913	Eh
Potential Energy	-2154.60759879	Eh
Kinetic Energy	1074.86774280	Eh
Virial Ratio	2.00453276
Dispersion correction	-0.023008327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.48931	-23.07825	0.41106
y	13.87311	-13.87154	0.00157
z	-1.29095	2.57235	1.28139
μ [Debye]			3.42053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73985599	Eh
Final Single Point Energy	-1079.76286432
CPCM Dielectric	-0.02911284	Eh
Nuclear Repulsion	2096.99993356	Eh
Dispersion correction	-0.023008327	Eh

Report data

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