Resmethrin_RR_CONF263_water

Title:	Resmethrin_RR_CONF263_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416012
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_CONF263_water
O	1.549830	-1.767153	-1.219543
O	2.373854	-1.821208	0.857669
O	-1.883992	-1.334796	1.641763
C	4.747275	-0.174898	-0.385054
C	3.761950	0.753316	0.231333
C	3.278224	-0.300005	-0.757351
C	5.638486	0.336446	-1.492112
C	5.417607	-1.216887	0.475811
C	3.670053	2.192468	-0.122483
C	2.392464	-1.364434	-0.263728
C	2.548131	2.915940	-0.068937
C	2.541335	4.371444	-0.422260
C	1.220293	2.351916	0.335430
C	0.476767	-2.638490	-0.839610
C	-0.517004	-1.907125	-0.010048
C	-1.096340	-0.631086	-0.305049
C	-1.026826	-2.278740	1.185261
C	-1.911857	-0.328639	0.731356
C	-2.815685	0.822288	0.993171
C	-4.204310	0.582809	0.448511
C	-5.070276	-0.314218	1.070952
C	-4.627155	1.229865	-0.708200
C	-6.329527	-0.561364	0.542936
C	-5.888802	0.987287	-1.236531
C	-6.742645	0.087592	-0.614344
H	3.507899	0.514878	1.261332
H	3.028890	0.063696	-1.747271
H	6.512153	0.843399	-1.077931
H	5.128508	1.037509	-2.152501
H	5.998192	-0.491949	-2.104791
H	5.648475	-2.113596	-0.102205
H	4.821344	-1.513615	1.335184
H	6.361190	-0.821088	0.856011
H	4.589919	2.685030	-0.425080
H	2.182121	4.976440	0.413972
H	3.531436	4.732097	-0.699758
H	1.863029	4.566044	-1.256814
H	0.825732	2.884854	1.204251
H	0.486060	2.484219	-0.463697
H	1.257412	1.292998	0.584285
H	0.848651	-3.526867	-0.326533
H	0.042694	-2.957149	-1.786583
H	-0.923178	-0.017900	-1.175676
H	-0.872993	-3.143957	1.810858
H	-2.382707	1.706804	0.523813
H	-2.858666	1.021335	2.066661
H	-4.760144	-0.823067	1.976074
H	-3.963488	1.931393	-1.199801
H	-6.990795	-1.262085	1.036298
H	-6.203050	1.501707	-2.135581
H	-7.725083	-0.105049	-1.025303

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	1.336337
O1	C14	1.433542
O2	C10	1.211000
O3	C17	1.354311
O3	C18	1.357192
C4	C7	1.510400
C4	C6	1.520647
C4	C8	1.508700
C4	C5	1.487407
C5	H26	1.087333
C5	C9	1.484853
C5	C6	1.523474
C6	C10	1.470117
C6	H27	1.083692
C7	H30	1.091330
C7	H29	1.089808
C7	H28	1.091715
C8	H33	1.091585
C8	H31	1.091554
C8	H32	1.087244
C9	C11	1.336034
C9	H34	1.086433
C11	C13	1.498262
C11	C12	1.497790
C12	H37	1.092908
C12	H36	1.089668
C12	H35	1.092858
C13	H40	1.088400
C13	H39	1.093255
C13	H38	1.092955
C14	H41	1.091219
C14	C15	1.486825
C14	H42	1.089367
C15	C16	1.432107
C15	C17	1.351584
C16	C18	1.353025
C16	H43	1.078876
C17	H44	1.078720
C18	C19	1.486635
C19	H45	1.090933
C19	H46	1.092633
C19	C20	1.510723
C20	C22	1.391208
C20	C21	1.393552
C21	H47	1.083677
C21	C23	1.387658
C22	H48	1.083636
C22	C24	1.389148
C23	H49	1.082447
C23	C25	1.389643
C24	H50	1.082437
C24	C25	1.387666
C25	H51	1.082212

Solvation input


CPCM Dielectric	-0.03063632Eh
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	-1079.73808980	Eh
Nuclear Repulsion	2118.92472907	Eh
Electronic Energy	-3198.66281887	Eh
One Electron Energy	-5677.20423851	Eh
Two Electron Energy	2478.54141964	Eh
Potential Energy	-2154.60292051	Eh
Kinetic Energy	1074.86483071	Eh
Virial Ratio	2.00453383
Dispersion correction	-0.024582326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.87708	-18.98000	-0.10292
y	14.73573	-13.90429	0.83144
z	-4.39956	3.32893	-1.07063
μ [Debye]			3.45547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7380898	Eh
Final Single Point Energy	-1079.76267213
CPCM Dielectric	-0.03063632	Eh
Nuclear Repulsion	2118.92472907	Eh
Dispersion correction	-0.024582326	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License