Resmethrin_RR_CONF1079_water

Title:	Resmethrin_RR_CONF1079_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445208
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_CONF1079_water
O	1.180127	0.421827	0.025742
O	2.751393	1.759168	0.879094
O	-3.211549	0.242871	-0.314931
C	4.685427	-0.526816	-0.111888
C	4.688846	0.602928	-1.079995
C	3.359648	0.006121	-0.637132
C	5.046839	-1.911077	-0.593706
C	5.116410	-0.270272	1.310975
C	5.132198	0.466398	-2.489277
C	2.442617	0.823923	0.171700
C	4.833688	1.331397	-3.462364
C	5.346888	1.146073	-4.857209
C	3.975792	2.540288	-3.253672
C	0.166716	1.162555	0.726447
C	-1.141382	0.532130	0.429356
C	-1.610833	-0.756912	0.845503
C	-2.156449	1.086208	-0.270801
C	-2.870728	-0.880670	0.368734
C	-3.909596	-1.933885	0.502597
C	-5.059170	-1.464281	1.361408
C	-6.163054	-0.837108	0.791689
C	-5.007645	-1.608390	2.745289
C	-7.195333	-0.361335	1.589667
C	-6.039041	-1.136768	3.545056
C	-7.135489	-0.508136	2.968836
H	4.886744	1.571658	-0.628662
H	2.867227	-0.641576	-1.353084
H	4.637509	-2.666052	0.079500
H	6.130824	-2.039783	-0.613251
H	4.666945	-2.121956	-1.593026
H	4.608382	-0.943698	2.003660
H	4.936151	0.751190	1.637848
H	6.188469	-0.455373	1.402325
H	5.756760	-0.388107	-2.732594
H	5.987474	0.269142	-4.946966
H	4.521908	1.037454	-5.565923
H	5.919203	2.018181	-5.183588
H	4.542275	3.454208	-3.447134
H	3.140966	2.543284	-3.958375
H	3.562599	2.609843	-2.249255
H	0.171119	2.204456	0.400008
H	0.372661	1.140954	1.798540
H	-1.078060	-1.488173	1.432955
H	-2.265376	2.035214	-0.772548
H	-3.439591	-2.812000	0.946567
H	-4.275620	-2.230552	-0.483776
H	-6.219761	-0.723643	-0.284377
H	-4.152548	-2.094484	3.200426
H	-8.048091	0.123990	1.132692
H	-5.986558	-1.259982	4.619137
H	-7.940112	-0.138465	3.591046

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	1.332991
O1	C14	1.437591
O2	C10	1.212614
O3	C17	1.351444
O3	C18	1.358639
C4	C7	1.509618
C4	C8	1.508675
C4	C6	1.522364
C4	C5	1.487805
C5	C9	1.483670
C5	H26	1.086878
C5	C6	1.522850
C6	C10	1.471039
C6	H27	1.083779
C7	H28	1.091212
C7	H30	1.089693
C7	H29	1.091774
C8	H33	1.091750
C8	H31	1.091516
C8	H32	1.087531
C9	C11	1.335751
C9	H34	1.086029
C11	C13	1.496982
C11	C12	1.497769
C12	H37	1.092996
C12	H36	1.093008
C12	H35	1.089686
C13	H40	1.088311
C13	H39	1.092497
C13	H38	1.092511
C14	H42	1.091908
C14	C15	1.482167
C14	H41	1.091851
C15	C17	1.351881
C15	C16	1.433594
C16	C18	1.352760
C16	H43	1.078744
C17	H44	1.078994
C18	C19	1.485405
C19	C20	1.509836
C19	H45	1.090459
C19	H46	1.093122
C20	C22	1.392318
C20	C21	1.391577
C21	H47	1.083517
C21	C23	1.388787
C22	H48	1.083803
C22	C24	1.387744
C23	C25	1.388250
C23	H49	1.082388
C24	H50	1.082398
C24	C25	1.389031
C25	H51	1.082229

Solvation input


CPCM Dielectric	-0.03074998Eh
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	-1079.74093478	Eh
Nuclear Repulsion	2006.46442779	Eh
Electronic Energy	-3086.20536256	Eh
One Electron Energy	-5452.03809260	Eh
Two Electron Energy	2365.83273003	Eh
Potential Energy	-2154.60299631	Eh
Kinetic Energy	1074.86206154	Eh
Virial Ratio	2.00453907
Dispersion correction	-0.021461125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.73057	-27.88005	-0.14947
y	-0.80952	-0.09590	-0.90542
z	-11.20488	10.60070	-0.60419
μ [Debye]			2.79271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74093478	Eh
Final Single Point Energy	-1079.7623959
CPCM Dielectric	-0.03074998	Eh
Nuclear Repulsion	2006.46442779	Eh
Dispersion correction	-0.021461125	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License