Resmethrin_RR_CONF501_water

Title:	Resmethrin_RR_CONF501_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409146
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_CONF501_water
O	1.479644	-1.529576	0.205605
O	1.376678	-0.955959	-1.954249
O	-2.825821	-1.756410	-0.631254
C	2.162609	1.858707	-0.779959
C	3.340040	1.219984	-1.428405
C	2.548285	0.434409	-0.398583
C	2.391143	2.889436	0.299174
C	0.924688	2.127501	-1.599450
C	4.734642	1.642944	-1.138373
C	1.749651	-0.726364	-0.823805
C	5.804557	0.846530	-1.205324
C	7.182990	1.366227	-0.934526
C	5.728584	-0.607798	-1.552474
C	0.671743	-2.694126	-0.043480
C	-0.779178	-2.364715	-0.018685
C	-1.631983	-2.356751	1.132821
C	-1.563857	-1.991054	-1.057400
C	-2.860972	-1.985581	0.707663
C	-4.148061	-1.763907	1.412876
C	-4.475097	-0.297481	1.570394
C	-5.544094	0.276376	0.892066
C	-3.697588	0.505519	2.402585
C	-5.835764	1.627214	1.042847
C	-3.986994	1.852589	2.556846
C	-5.058317	2.418857	1.875350
H	3.164225	0.887675	-2.448606
H	2.998583	0.335467	0.582451
H	1.514980	2.963754	0.945511
H	2.561168	3.874286	-0.140452
H	3.247552	2.653808	0.930465
H	0.023596	2.047745	-0.988509
H	0.817248	1.458297	-2.449842
H	0.964842	3.145183	-1.992323
H	4.885128	2.687673	-0.880721
H	7.653372	0.818403	-0.114001
H	7.829920	1.231612	-1.805035
H	7.179958	2.425001	-0.676437
H	6.159737	-1.217211	-0.754178
H	4.712668	-0.957060	-1.729526
H	6.316223	-0.819543	-2.449459
H	0.917477	-3.377520	0.767156
H	0.963798	-3.168085	-0.980285
H	-1.356462	-2.606849	2.145506
H	-1.378883	-1.865383	-2.112402
H	-4.070550	-2.233694	2.394874
H	-4.959873	-2.269476	0.884650
H	-6.157146	-0.337245	0.242653
H	-2.859935	0.070854	2.936254
H	-6.673128	2.058754	0.509783
H	-3.377312	2.462261	3.211248
H	-5.286380	3.469705	1.997393

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	1.333319
O1	C14	1.439071
O2	C10	1.212323
O3	C18	1.358843
O3	C17	1.352483
C4	C8	1.508729
C4	C7	1.509688
C4	C5	1.488218
C4	C6	1.524080
C5	H26	1.087267
C5	C9	1.485910
C5	C6	1.518070
C6	C10	1.471742
C6	H27	1.083967
C7	H29	1.091837
C7	H28	1.091300
C7	H30	1.089718
C8	H33	1.091622
C8	H31	1.091594
C8	H32	1.087448
C9	H34	1.086503
C9	C11	1.335468
C11	C13	1.497116
C11	C12	1.497830
C12	H36	1.092898
C12	H37	1.089780
C12	H35	1.092992
C13	H40	1.093041
C13	H39	1.088768
C13	H38	1.092956
C14	H41	1.088367
C14	C15	1.488052
C14	H42	1.089742
C15	C17	1.354353
C15	C16	1.432936
C16	H43	1.078884
C16	C18	1.352383
C17	H44	1.078442
C18	C19	1.484272
C19	H45	1.091342
C19	H46	1.092548
C19	C20	1.510685
C20	C21	1.390034
C20	C22	1.393510
C21	H47	1.083559
C21	C23	1.390169
C22	H48	1.084158
C22	C24	1.386416
C23	C25	1.387149
C23	H49	1.082387
C24	C25	1.390262
C24	H50	1.082430
C25	H51	1.082215

Solvation input


CPCM Dielectric	-0.02896343Eh
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	-1079.73984212	Eh
Nuclear Repulsion	2084.95803558	Eh
Electronic Energy	-3164.69787770	Eh
One Electron Energy	-5609.48397975	Eh
Two Electron Energy	2444.78610206	Eh
Potential Energy	-2154.59433758	Eh
Kinetic Energy	1074.85449546	Eh
Virial Ratio	2.00454512
Dispersion correction	-0.022736929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.31637	-23.89859	0.41778
y	13.01616	-13.07959	-0.06342
z	-1.51965	2.77627	1.25662
μ [Debye]			3.36982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73984212	Eh
Final Single Point Energy	-1079.76257905
CPCM Dielectric	-0.02896343	Eh
Nuclear Repulsion	2084.95803558	Eh
Dispersion correction	-0.022736929	Eh

Report data

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