Resmethrin_RR_CONF124_water

Title:	Resmethrin_RR_CONF124_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445193
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_CONF124_water
O	1.698300	-2.282248	-1.029934
O	2.476579	-1.863870	1.027603
O	-2.608259	-2.507298	-0.378998
C	4.016948	0.488754	-0.352286
C	2.724430	0.986033	0.208962
C	2.735098	-0.238232	-0.709444
C	4.672418	1.227462	-1.495745
C	5.023634	-0.128238	0.588043
C	2.066208	2.230626	-0.227549
C	2.322002	-1.524040	-0.125539
C	1.187727	2.950354	0.480677
C	0.637551	4.234746	-0.062367
C	0.680472	2.591376	1.843943
C	0.931736	-3.411239	-0.569157
C	-0.436702	-2.950223	-0.215176
C	-0.820997	-2.081335	0.859805
C	-1.564557	-3.169411	-0.929051
C	-2.141537	-1.835777	0.706367
C	-3.077070	-0.925148	1.409761
C	-3.414540	0.292154	0.576595
C	-2.402090	1.059485	0.002462
C	-4.737081	0.668931	0.371440
C	-2.707376	2.174504	-0.763833
C	-5.046148	1.789424	-0.391085
C	-4.032455	2.543744	-0.963479
H	2.578918	0.725904	1.251557
H	2.385035	-0.071902	-1.721540
H	5.230857	2.089002	-1.125144
H	3.960062	1.584907	-2.238070
H	5.377436	0.572810	-2.010805
H	4.575354	-0.556098	1.481049
H	5.730384	0.637242	0.913349
H	5.596914	-0.910480	0.086967
H	2.332828	2.598214	-1.213820
H	0.909263	5.075869	0.581156
H	1.001891	4.449058	-1.066797
H	-0.454691	4.213283	-0.092696
H	-0.411369	2.631067	1.862192
H	0.978393	1.601054	2.182370
H	1.024834	3.315426	2.587205
H	1.433405	-3.907930	0.260824
H	0.899992	-4.104807	-1.407564
H	-0.194671	-1.673226	1.636648
H	-1.767652	-3.754426	-1.812698
H	-2.599157	-0.616668	2.342125
H	-3.995669	-1.447774	1.686949
H	-1.364319	0.781080	0.148910
H	-5.534459	0.079767	0.808748
H	-1.908843	2.754428	-1.208960
H	-6.081412	2.066807	-0.542337
H	-4.271209	3.412315	-1.563232

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	1.334846
O1	C14	1.440332
O2	C10	1.212071
O3	C18	1.358965
O3	C17	1.352873
C4	C6	1.516315
C4	C8	1.509409
C4	C5	1.494285
C4	C7	1.510903
C5	H26	1.084364
C5	C9	1.474045
C5	C6	1.530493
C6	C10	1.471358
C6	H27	1.083766
C7	H29	1.089158
C7	H28	1.091536
C7	H30	1.091287
C8	H32	1.091457
C8	H31	1.086959
C8	H33	1.091618
C9	H34	1.085789
C9	C11	1.338403
C11	C12	1.499084
C11	C13	1.498221
C12	H37	1.092874
C12	H36	1.089749
C12	H35	1.093360
C13	H38	1.092715
C13	H40	1.093285
C13	H39	1.088130
C14	H42	1.088564
C14	H41	1.089606
C14	C15	1.486762
C15	C17	1.352671
C15	C16	1.434654
C16	H43	1.078111
C16	C18	1.351913
C17	H44	1.079038
C18	C19	1.482980
C19	H45	1.092183
C19	H46	1.092609
C19	C20	1.513234
C20	C22	1.390383
C20	C21	1.394088
C21	H47	1.084401
C21	C23	1.386966
C22	C24	1.390134
C22	H48	1.083589
C23	C25	1.389975
C23	H49	1.082638
C24	C25	1.387158
C24	H50	1.082400
C25	H51	1.082184

Solvation input


CPCM Dielectric	-0.02918685Eh
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	-1079.73918888	Eh
Nuclear Repulsion	2180.93696632	Eh
Electronic Energy	-3260.67615521	Eh
One Electron Energy	-5801.01871057	Eh
Two Electron Energy	2540.34255537	Eh
Potential Energy	-2154.58861741	Eh
Kinetic Energy	1074.84942853	Eh
Virial Ratio	2.00454925
Dispersion correction	-0.025732682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.50159	-14.70470	-0.20311
y	20.18433	-19.54976	0.63457
z	1.80437	-2.33230	-0.52793
μ [Debye]			2.16074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73918888	Eh
Final Single Point Energy	-1079.76492157
CPCM Dielectric	-0.02918685	Eh
Nuclear Repulsion	2180.93696632	Eh
Dispersion correction	-0.025732682	Eh

Report data

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