Resmethrin_RR_CONF610_gas

Title:	Resmethrin_RR_CONF610_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445506
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_CONF610_gas
O	1.419700	-2.085432	-0.994752
O	2.207509	-1.347738	0.964699
O	-2.109150	-1.879613	1.639148
C	4.271257	0.074982	-0.929700
C	3.268570	1.062553	-0.410223
C	2.786702	-0.214088	-1.059876
C	5.003566	0.375683	-2.215319
C	5.116481	-0.682228	0.065025
C	3.014989	2.360148	-1.068915
C	2.124143	-1.246439	-0.232517
C	3.122875	3.567166	-0.509233
C	2.820829	4.810408	-1.292019
C	3.544247	3.809551	0.908353
C	0.715287	-3.135369	-0.323321
C	-0.582504	-2.676643	0.241728
C	-1.849948	-2.631254	-0.420889
C	-0.813876	-2.203180	1.489705
C	-2.739486	-2.144215	0.475842
C	-4.194175	-1.857242	0.398956
C	-4.530026	-0.389180	0.522561
C	-3.963691	0.538406	-0.346787
C	-5.421840	0.058960	1.487555
C	-4.288231	1.881704	-0.256589
C	-5.749756	1.404595	1.581634
C	-5.186049	2.319814	0.707769
H	3.167202	1.056009	0.669664
H	2.392110	-0.129244	-2.066712
H	5.387145	-0.543758	-2.660773
H	5.852991	1.033957	-2.024608
H	4.374665	0.863172	-2.958880
H	4.616001	-0.834251	1.017576
H	6.037717	-0.129220	0.256429
H	5.397727	-1.661573	-0.326963
H	2.707853	2.317631	-2.110090
H	2.532749	4.590079	-2.319121
H	2.007505	5.376114	-0.830390
H	3.685934	5.477472	-1.321273
H	2.768014	4.348410	1.457077
H	3.768368	2.898667	1.458452
H	4.438138	4.437535	0.939109
H	1.343634	-3.576958	0.451039
H	0.548458	-3.889678	-1.091561
H	-2.065857	-2.931410	-1.434184
H	-0.165053	-2.036723	2.333461
H	-4.728387	-2.419399	1.170437
H	-4.555266	-2.239521	-0.559038
H	-3.254762	0.205199	-1.095822
H	-5.864786	-0.649889	2.177236
H	-3.839143	2.589828	-0.940901
H	-6.445227	1.736285	2.341591
H	-5.440425	3.369124	0.778817

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	1.431567
O1	C10	1.334598
O2	C10	1.204383
O3	C17	1.343415
O3	C18	1.349303
C4	C6	1.518029
C4	C7	1.509806
C4	C8	1.509055
C4	C5	1.500178
C5	H26	1.084654
C5	C9	1.477136
C5	C6	1.511310
C6	H27	1.084721
C6	C10	1.479613
C7	H29	1.091429
C7	H30	1.089057
C7	H28	1.091299
C8	H33	1.091728
C8	H31	1.086713
C8	H32	1.091389
C9	C11	1.334832
C9	H34	1.086363
C11	C12	1.499879
C11	C13	1.498618
C12	H36	1.092987
C12	H35	1.089254
C12	H37	1.092811
C13	H40	1.092864
C13	H39	1.087451
C13	H38	1.092705
C14	C15	1.487942
C14	H42	1.089498
C14	H41	1.090621
C15	C17	1.354676
C15	C16	1.430921
C16	H43	1.078646
C16	C18	1.353740
C17	H44	1.077313
C18	C19	1.484717
C19	C20	1.511053
C19	H45	1.093886
C19	H46	1.092830
C20	C21	1.391732
C20	C22	1.388299
C21	H47	1.083818
C21	C23	1.384887
C22	C24	1.388205
C22	H48	1.083664
C23	C25	1.388526
C23	H49	1.082314
C24	C25	1.385291
C24	H50	1.082235
C25	H51	1.082038

Total SCF energy

	Value	Units
Total Energy	-1079.73326462	Eh
Nuclear Repulsion	2067.20274649	Eh
Electronic Energy	-3146.93601111	Eh
One Electron Energy	-5572.84457789	Eh
Two Electron Energy	2425.90856678	Eh
Potential Energy	-2154.64532570	Eh
Kinetic Energy	1074.91206108	Eh
Virial Ratio	2.00448521
Dispersion correction	-0.021685944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.67768	-22.67639	0.00129
y	18.31518	-18.22074	0.09445
z	-6.59523	5.97826	-0.61697
μ [Debye]			1.58650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73326462	Eh
Final Single Point Energy	-1079.75495056
Nuclear Repulsion	2067.20274649	Eh
Dispersion correction	-0.021685944	Eh

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