Resmethrin_RR_CONF338_gas

Title:	Resmethrin_RR_CONF338_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409580
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_CONF338_gas
O	1.553184	-1.778525	-0.920302
O	2.276853	-2.021791	1.182509
O	-2.062623	-2.494447	1.419353
C	1.914798	1.235011	-0.158086
C	2.853812	0.768229	-1.234487
C	2.766342	-0.004192	0.054196
C	2.294792	2.446349	0.657677
C	0.426701	1.118926	-0.382366
C	4.103675	1.501476	-1.559391
C	2.186019	-1.361670	0.181234
C	4.222882	2.428609	-2.510817
C	5.534326	3.098623	-2.788596
C	3.082136	2.871453	-3.376073
C	0.793936	-2.987927	-0.811870
C	-0.511378	-2.735883	-0.146107
C	-1.689605	-2.175209	-0.734244
C	-0.807681	-2.901595	1.164422
C	-2.596325	-2.049136	0.262871
C	-3.964243	-1.473723	0.314698
C	-4.005054	-0.150451	1.045096
C	-4.763227	0.011415	2.196435
C	-3.270041	0.931937	0.569893
C	-4.792756	1.230571	2.860587
C	-3.296526	2.149439	1.228946
C	-4.060274	2.303050	2.378507
H	2.364850	0.296622	-2.081133
H	3.582827	0.135914	0.755261
H	2.012263	3.362389	0.134827
H	3.365307	2.501599	0.850425
H	1.779939	2.437551	1.619769
H	-0.105117	0.979874	0.561079
H	0.156478	0.293660	-1.036855
H	0.053104	2.038967	-0.838189
H	4.985474	1.247760	-0.977827
H	5.456020	4.182241	-2.669959
H	6.323434	2.744343	-2.126371
H	5.856816	2.920895	-3.817836
H	2.953275	3.955138	-3.318499
H	3.275902	2.639090	-4.426508
H	2.135347	2.411219	-3.099302
H	1.366161	-3.753911	-0.287558
H	0.649103	-3.317845	-1.840038
H	-1.836041	-1.901256	-1.767346
H	-0.231314	-3.269552	1.997089
H	-4.656157	-2.177456	0.785158
H	-4.311355	-1.342539	-0.712862
H	-5.334473	-0.824125	2.582959
H	-2.663112	0.816258	-0.320708
H	-5.386302	1.338810	3.758959
H	-2.718509	2.980436	0.845840
H	-4.080527	3.253029	2.895978

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	1.432085
O1	C10	1.337023
O2	C10	1.202731
O3	C17	1.343741
O3	C18	1.349293
C4	C6	1.518491
C4	C5	1.502755
C4	C7	1.509041
C4	C8	1.509374
C5	C9	1.485049
C5	H26	1.085498
C5	C6	1.504988
C6	H27	1.085251
C6	C10	1.481776
C7	H29	1.089131
C7	H28	1.091936
C7	H30	1.091225
C8	H33	1.092623
C8	H32	1.087401
C8	H31	1.091904
C9	H34	1.086351
C9	C11	1.333791
C11	C13	1.498693
C11	C12	1.498654
C12	H35	1.092902
C12	H37	1.093125
C12	H36	1.089380
C13	H40	1.088498
C13	H38	1.092837
C13	H39	1.093138
C14	H42	1.089473
C14	H41	1.090448
C14	C15	1.486812
C15	C16	1.431251
C15	C17	1.353788
C16	H43	1.078793
C16	C18	1.353615
C17	H44	1.077463
C18	C19	1.484919
C19	H45	1.093306
C19	H46	1.092509
C19	C20	1.512017
C20	C21	1.388023
C20	C22	1.391986
C21	C23	1.388636
C21	H47	1.083444
C22	H48	1.083935
C22	C24	1.384689
C23	H49	1.082167
C23	C25	1.385331
C24	H50	1.082326
C24	C25	1.388668
C25	H51	1.081964

Total SCF energy

	Value	Units
Total Energy	-1079.72919801	Eh
Nuclear Repulsion	2146.41489471	Eh
Electronic Energy	-3226.14409272	Eh
One Electron Energy	-5730.99246509	Eh
Two Electron Energy	2504.84837237	Eh
Potential Energy	-2154.64084438	Eh
Kinetic Energy	1074.91164637	Eh
Virial Ratio	2.00448181
Dispersion correction	-0.025774879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.06237	-14.46301	-0.40064
y	22.47914	-21.87401	0.60513
z	-12.08128	11.21879	-0.86249
μ [Debye]			2.86512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72919801	Eh
Final Single Point Energy	-1079.75497289
Nuclear Repulsion	2146.41489471	Eh
Dispersion correction	-0.025774879	Eh

Report data

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