Resmethrin_RR_CONF353_water

Title:	Resmethrin_RR_CONF353_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409175
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_CONF353_water
O	1.834506	-2.019261	-0.271121
O	2.161230	-0.711772	1.516259
O	-2.444732	-1.160219	-0.958658
C	4.777899	0.195893	0.047944
C	3.668103	1.100979	-0.350951
C	3.480186	-0.409047	-0.459974
C	5.952572	0.030477	-0.886189
C	5.165145	0.107139	1.503729
C	3.686016	1.928204	-1.583443
C	2.457692	-1.038766	0.387684
C	2.597454	2.242092	-2.291482
C	2.680462	3.099132	-3.516535
C	1.223205	1.758752	-1.940136
C	0.661737	-2.606755	0.317013
C	-0.546161	-1.797203	0.004282
C	-0.935995	-0.521798	0.533809
C	-1.500386	-2.125072	-0.897543
C	-2.089850	-0.182485	-0.085629
C	-3.013109	0.970687	0.065387
C	-4.243954	0.593074	0.854809
C	-4.181713	0.507794	2.243727
C	-5.440484	0.287729	0.215419
C	-5.295482	0.132550	2.980217
C	-6.557685	-0.090738	0.950385
C	-6.488446	-0.168980	2.334150
H	3.127436	1.535477	0.486711
H	3.528794	-0.809769	-1.465558
H	5.657978	0.044675	-1.935591
H	6.459446	-0.917761	-0.698828
H	6.680639	0.829472	-0.733438
H	4.348830	0.348209	2.180234
H	5.973383	0.812889	1.705122
H	5.532183	-0.889733	1.754660
H	4.649099	2.310942	-1.909634
H	2.260062	2.583398	-4.383618
H	2.099166	4.016128	-3.391587
H	3.706567	3.379269	-3.753498
H	1.165736	1.291238	-0.958749
H	0.506465	2.583080	-1.958332
H	0.872090	1.030515	-2.676546
H	0.795539	-2.743238	1.390229
H	0.581015	-3.592770	-0.137021
H	-0.430826	0.063598	1.284641
H	-1.628456	-2.979746	-1.543790
H	-3.299525	1.355266	-0.916424
H	-2.470912	1.768263	0.575025
H	-3.252498	0.739972	2.751548
H	-5.502729	0.349961	-0.864540
H	-5.233387	0.076977	4.059415
H	-7.483031	-0.324488	0.439722
H	-7.358671	-0.461196	2.907331

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	1.335573
O1	C14	1.437511
O2	C10	1.211815
O3	C17	1.351468
O3	C18	1.357971
C4	C8	1.509022
C4	C6	1.519208
C4	C7	1.509908
C4	C5	1.486588
C5	C9	1.484473
C5	H26	1.087560
C5	C6	1.525574
C6	H27	1.083577
C6	C10	1.469886
C7	H28	1.090060
C7	H29	1.091412
C7	H30	1.091699
C8	H32	1.091738
C8	H31	1.087264
C8	H33	1.091530
C9	H34	1.086470
C9	C11	1.335969
C11	C12	1.497385
C11	C13	1.498540
C12	H37	1.089734
C12	H35	1.092955
C12	H36	1.092885
C13	H40	1.093577
C13	H38	1.088574
C13	H39	1.092504
C14	H41	1.090102
C14	C15	1.487344
C14	H42	1.088526
C15	C17	1.353267
C15	C16	1.434931
C16	C18	1.352856
C16	H43	1.077791
C17	H44	1.079122
C18	C19	1.484931
C19	C20	1.510218
C19	H46	1.090796
C19	H45	1.092652
C20	C21	1.392925
C20	C22	1.390590
C21	H47	1.084080
C21	C23	1.386978
C22	C24	1.389802
C22	H48	1.083540
C23	H49	1.082410
C23	C25	1.389779
C24	C25	1.387704
C24	H50	1.082442
C25	H51	1.082228

Solvation input


CPCM Dielectric	-0.02870662Eh
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	-1079.73874894	Eh
Nuclear Repulsion	2107.77109195	Eh
Electronic Energy	-3187.50984089	Eh
One Electron Energy	-5654.90669821	Eh
Two Electron Energy	2467.39685731	Eh
Potential Energy	-2154.60145190	Eh
Kinetic Energy	1074.86270295	Eh
Virial Ratio	2.00453644
Dispersion correction	-0.024240350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.06999	-19.94012	0.12987
y	11.68822	-11.58686	0.10136
z	-7.44033	6.44055	-0.99978
μ [Debye]			2.57552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73874894	Eh
Final Single Point Energy	-1079.76298929
CPCM Dielectric	-0.02870662	Eh
Nuclear Repulsion	2107.77109195	Eh
Dispersion correction	-0.024240350	Eh

Report data

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