Resmethrin_RR_CONF645_water

Title:	Resmethrin_RR_CONF645_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463237
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_CONF645_water
O	1.458121	-2.098296	-0.657679
O	1.995753	-1.135183	1.288826
O	-2.357043	-2.080111	1.599582
C	4.117584	0.252123	-0.624868
C	3.055536	1.215510	-0.192663
C	2.647282	-0.114092	-0.776644
C	4.858441	0.517814	-1.911114
C	4.970831	-0.404376	0.430368
C	2.763942	2.462557	-0.942216
C	2.015550	-1.136664	0.077619
C	3.186809	3.679237	-0.588619
C	2.826546	4.892907	-1.389800
C	4.044779	3.943039	0.610658
C	0.769750	-3.160873	0.026533
C	-0.608644	-2.758791	0.410893
C	-1.754790	-2.676567	-0.446588
C	-1.039665	-2.380837	1.636530
C	-2.787757	-2.265735	0.323651
C	-4.213564	-1.970292	0.032532
C	-4.520859	-0.496230	0.143918
C	-5.173192	0.016752	1.259731
C	-4.126202	0.378478	-0.865744
C	-5.431567	1.378298	1.364142
C	-4.383977	1.737534	-0.765442
C	-5.038201	2.242266	0.352189
H	2.938189	1.282786	0.884985
H	2.287979	-0.102356	-1.800358
H	4.217294	0.939593	-2.684438
H	5.290629	-0.404232	-2.303646
H	5.677253	1.219532	-1.740234
H	5.299973	-1.395198	0.110832
H	4.464842	-0.508587	1.387850
H	5.865473	0.197959	0.600414
H	2.160797	2.365994	-1.840499
H	2.294135	5.623383	-0.775172
H	3.722388	5.397895	-1.759973
H	2.197220	4.650025	-2.245645
H	3.542416	4.617268	1.308871
H	4.319323	3.040117	1.153575
H	4.969217	4.444510	0.313334
H	1.343126	-3.495346	0.890774
H	0.744564	-3.976040	-0.694430
H	-1.798160	-2.904936	-1.500211
H	-0.547345	-2.293397	2.592419
H	-4.860447	-2.536815	0.707412
H	-4.423544	-2.322809	-0.978255
H	-5.487571	-0.652881	2.051381
H	-3.615878	-0.009793	-1.739723
H	-5.942085	1.762741	2.237773
H	-4.077269	2.403577	-1.561603
H	-5.241330	3.302293	0.431031

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	1.439121
O1	C10	1.332714
O2	C10	1.211370
O3	C18	1.359401
O3	C17	1.351771
C4	C5	1.497619
C4	C6	1.522806
C4	C7	1.507942
C4	C8	1.507496
C5	C6	1.508492
C5	H26	1.086104
C5	C9	1.483908
C6	H27	1.085001
C6	C10	1.474620
C7	H30	1.091816
C7	H28	1.089494
C7	H29	1.091346
C8	H33	1.091837
C8	H31	1.091864
C8	H32	1.087960
C9	C11	1.335724
C9	H34	1.086288
C11	C13	1.497988
C11	C12	1.498224
C12	H36	1.092966
C12	H37	1.089731
C12	H35	1.093080
C13	H40	1.092914
C13	H39	1.088761
C13	H38	1.092911
C14	H42	1.088540
C14	C15	1.486396
C14	H41	1.089745
C15	C17	1.353076
C15	C16	1.433766
C16	C18	1.352432
C16	H43	1.078960
C17	H44	1.078772
C18	C19	1.484912
C19	C20	1.509866
C19	H46	1.090894
C19	H45	1.093101
C20	C22	1.392941
C20	C21	1.390585
C21	C23	1.389772
C21	H47	1.083491
C22	H48	1.083985
C22	C24	1.386918
C23	C25	1.387525
C23	H49	1.082431
C24	C25	1.389915
C24	H50	1.082384
C25	H51	1.082190

Solvation input


CPCM Dielectric	-0.03102740Eh
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	-1079.74086408	Eh
Nuclear Repulsion	2071.17276406	Eh
Electronic Energy	-3150.91362814	Eh
One Electron Energy	-5582.10227628	Eh
Two Electron Energy	2431.18864814	Eh
Potential Energy	-2154.59983497	Eh
Kinetic Energy	1074.85897089	Eh
Virial Ratio	2.00454189
Dispersion correction	-0.022185159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.99335	-23.79935	0.19401
y	19.28442	-19.33332	-0.04890
z	-6.97015	5.74141	-1.22873
μ [Debye]			3.16432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74086408	Eh
Final Single Point Energy	-1079.76304924
CPCM Dielectric	-0.0310274	Eh
Nuclear Repulsion	2071.17276406	Eh
Dispersion correction	-0.022185159	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License