Resmethrin_RS_CONF29_water

Title:	Resmethrin_RS_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415735
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_RS_CONF29_water
O	2.083652	1.842060	-0.960623
O	2.577511	1.265868	1.139623
O	-1.659773	0.262424	0.746015
C	5.020964	-0.247804	0.007587
C	3.875613	-1.156549	-0.271241
C	3.805766	0.321827	-0.691817
C	5.388089	0.136792	1.419500
C	6.234050	-0.390171	-0.882935
C	2.989368	-1.697091	0.788950
C	2.796957	1.175715	-0.047395
C	1.744332	-2.127903	0.566847
C	0.903019	-2.704366	1.662409
C	1.101477	-2.083182	-0.786817
C	0.915802	2.548629	-0.506203
C	-0.209261	1.606573	-0.263093
C	-1.025339	0.968194	-1.254199
C	-0.640419	1.131284	0.928524
C	-1.884382	0.162020	-0.589714
C	-2.964921	-0.756451	-1.029333
C	-4.315178	-0.330092	-0.507955
C	-4.887029	-0.956276	0.594211
C	-4.993195	0.729091	-1.106930
C	-6.114977	-0.534010	1.089557
C	-6.219305	1.152379	-0.615554
C	-6.784059	0.521666	0.486565
H	4.001512	-1.810180	-1.130188
H	3.915973	0.496264	-1.755609
H	4.555051	0.138447	2.115920
H	6.130008	-0.567821	1.800607
H	5.841855	1.129205	1.440511
H	6.804564	0.539934	-0.917254
H	6.896162	-1.171857	-0.505658
H	5.961001	-0.651852	-1.905984
H	3.392153	-1.766327	1.794798
H	0.002127	-2.103318	1.812756
H	1.438042	-2.758334	2.610209
H	0.561186	-3.711200	1.408120
H	1.514023	-1.305651	-1.429199
H	0.025874	-1.917801	-0.705937
H	1.229152	-3.036988	-1.307715
H	0.677646	3.233721	-1.317814
H	1.140967	3.143884	0.378950
H	-0.971913	1.098457	-2.323905
H	-0.340115	1.319535	1.947334
H	-2.744534	-1.776505	-0.701668
H	-2.965519	-0.768520	-2.120259
H	-4.371085	-1.782996	1.068024
H	-4.556363	1.225214	-1.966047
H	-6.547878	-1.031173	1.948166
H	-6.736180	1.974258	-1.094027
H	-7.740383	0.850933	0.871701

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	1.438614
O1	C10	1.336714
O2	C10	1.210494
O3	C17	1.351780
O3	C18	1.358198
C4	C8	1.511580
C4	C7	1.508706
C4	C6	1.513391
C4	C5	1.488419
C5	C9	1.483786
C5	H26	1.086680
C5	C6	1.538622
C6	H27	1.083618
C6	C10	1.470408
C7	H28	1.085797
C7	H30	1.091434
C7	H29	1.091863
C8	H31	1.091677
C8	H33	1.090716
C8	H32	1.091679
C9	H34	1.085707
C9	C11	1.336055
C11	C12	1.496788
C11	C13	1.499223
C12	H36	1.089719
C12	H35	1.093375
C12	H37	1.093265
C13	H38	1.089680
C13	H40	1.094249
C13	H39	1.091244
C14	H42	1.090194
C14	C15	1.487393
C14	H41	1.088477
C15	C17	1.353421
C15	C16	1.433807
C16	H43	1.078932
C16	C18	1.352557
C17	H44	1.078700
C18	C19	1.484728
C19	H45	1.093821
C19	C20	1.508911
C19	H46	1.090993
C20	C21	1.390644
C20	C22	1.392963
C21	H47	1.083588
C21	C23	1.389796
C22	C24	1.387072
C22	H48	1.083994
C23	H49	1.082490
C23	C25	1.387704
C24	C25	1.389753
C24	H50	1.082396
C25	H51	1.082267

Solvation input


CPCM Dielectric	-0.03158245Eh
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	-1079.73751324	Eh
Nuclear Repulsion	2166.40880579	Eh
Electronic Energy	-3246.14631903	Eh
One Electron Energy	-5772.68054584	Eh
Two Electron Energy	2526.53422681	Eh
Potential Energy	-2154.60204645	Eh
Kinetic Energy	1074.86453321	Eh
Virial Ratio	2.00453358
Dispersion correction	-0.026757545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.95097	-16.02080	-0.06983
y	-11.17824	10.79362	-0.38462
z	-0.16611	-1.23550	-1.40161
μ [Debye]			3.69857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73751324	Eh
Final Single Point Energy	-1079.76427079
CPCM Dielectric	-0.03158245	Eh
Nuclear Repulsion	2166.40880579	Eh
Dispersion correction	-0.026757545	Eh

Report data

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