Resmethrin_RR_CONF320_water

Title:	Resmethrin_RR_CONF320_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409186
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_CONF320_water
O	1.554687	-1.788909	-0.958826
O	2.313929	-1.931391	1.138069
O	-2.020218	-2.643350	1.432973
C	1.783388	1.268140	-0.082760
C	2.595189	0.905301	-1.295630
C	2.709311	0.062799	-0.053086
C	2.199560	2.452574	0.752231
C	0.287530	1.069870	-0.131591
C	3.773563	1.704815	-1.711672
C	2.183642	-1.307752	0.106602
C	3.814984	2.553159	-2.742716
C	5.069699	3.300840	-3.078744
C	2.647673	2.840620	-3.635757
C	0.842564	-3.033754	-0.815870
C	-0.457243	-2.806190	-0.134250
C	-1.618919	-2.183203	-0.695624
C	-0.762895	-3.059475	1.159034
C	-2.534884	-2.104789	0.295979
C	-3.879784	-1.481947	0.382282
C	-3.808796	-0.158606	1.107228
C	-3.344322	0.974730	0.443959
C	-4.151788	-0.057203	2.450912
C	-3.228584	2.186285	1.109110
C	-4.035851	1.154892	3.120518
C	-3.573967	2.279678	2.451858
H	2.011841	0.478131	-2.104706
H	3.604807	0.214588	0.540852
H	1.844290	3.381178	0.300213
H	3.281111	2.529213	0.860815
H	1.768718	2.386899	1.753219
H	-0.104281	0.772398	0.843324
H	-0.020613	0.322630	-0.860596
H	-0.199060	2.007657	-0.406358
H	4.672443	1.587737	-1.112913
H	5.885838	3.061418	-2.397477
H	5.401218	3.073655	-4.095121
H	4.904416	4.380517	-3.043037
H	2.890239	2.615218	-4.677136
H	1.751593	2.282154	-3.370690
H	2.397378	3.904087	-3.603107
H	1.451856	-3.769807	-0.292220
H	0.695194	-3.382168	-1.836165
H	-1.746304	-1.831953	-1.707616
H	-0.217300	-3.520697	1.967220
H	-4.580911	-2.151441	0.885501
H	-4.248194	-1.334836	-0.633663
H	-3.067321	0.906404	-0.601900
H	-4.515675	-0.930374	2.979114
H	-2.869071	3.058458	0.578447
H	-4.307888	1.219988	4.166040
H	-3.484874	3.224492	2.971829

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	1.441248
O1	C10	1.327491
O2	C10	1.212363
O3	C17	1.352429
O3	C18	1.359296
C4	C6	1.520217
C4	C5	1.503904
C4	C7	1.507744
C4	C8	1.509731
C5	C9	1.483536
C5	H26	1.085068
C5	C6	1.505573
C6	H27	1.085226
C6	C10	1.476563
C7	H29	1.089686
C7	H28	1.092173
C7	H30	1.091749
C8	H31	1.092000
C8	H33	1.091655
C8	H32	1.088470
C9	H34	1.086372
C9	C11	1.335835
C11	C13	1.497588
C11	C12	1.498750
C12	H37	1.092838
C12	H36	1.092950
C12	H35	1.089739
C13	H39	1.088625
C13	H40	1.093012
C13	H38	1.092755
C14	H42	1.088169
C14	H41	1.089596
C14	C15	1.485224
C15	C16	1.432740
C15	C17	1.352834
C16	H43	1.078764
C16	C18	1.352190
C17	H44	1.078686
C18	C19	1.484633
C19	H45	1.092259
C19	H46	1.090647
C19	C20	1.510569
C20	C22	1.390472
C20	C21	1.392879
C21	H47	1.084075
C21	C23	1.386970
C22	C24	1.389600
C22	H48	1.083438
C23	C25	1.389598
C23	H49	1.082376
C24	C25	1.387655
C24	H50	1.082293
C25	H51	1.082119

Solvation input


CPCM Dielectric	-0.03219095Eh
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	-1079.73863379	Eh
Nuclear Repulsion	2161.95812983	Eh
Electronic Energy	-3241.69676362	Eh
One Electron Energy	-5763.16591587	Eh
Two Electron Energy	2521.46915225	Eh
Potential Energy	-2154.60890438	Eh
Kinetic Energy	1074.87027059	Eh
Virial Ratio	2.00452926
Dispersion correction	-0.026147796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.34143	-13.02169	-0.68026
y	22.75700	-21.89673	0.86027
z	-12.13332	10.63138	-1.50193
μ [Debye]			4.72707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73863379	Eh
Final Single Point Energy	-1079.76478158
CPCM Dielectric	-0.03219095	Eh
Nuclear Repulsion	2161.95812983	Eh
Dispersion correction	-0.026147796	Eh

Report data

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