Resmethrin_RS_CONF317_gas

Title:	Resmethrin_RS_CONF317_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463320
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RS_CONF317_gas
O	2.113538	1.953672	-0.179130
O	1.732259	0.302284	1.286324
O	-2.029012	3.470402	-0.875269
C	4.181690	-1.035824	-0.121938
C	2.946219	-1.589813	-0.747422
C	3.122263	-0.075161	-0.626067
C	4.443630	-1.199595	1.354949
C	5.446602	-1.078057	-0.947593
C	1.932440	-2.345479	0.020803
C	2.254569	0.703686	0.279204
C	0.779232	-2.804951	-0.466240
C	-0.151256	-3.611159	0.387378
C	0.291054	-2.543784	-1.858074
C	1.274081	2.845089	0.557094
C	-0.128233	2.817218	0.064378
C	-1.087168	1.756912	0.168391
C	-0.764203	3.820830	-0.581507
C	-2.218127	2.211313	-0.420119
C	-3.567275	1.621034	-0.644104
C	-3.666788	0.216275	-0.117096
C	-3.867947	-0.014988	1.239825
C	-3.551522	-0.875007	-0.970150
C	-3.957719	-1.307265	1.733152
C	-3.646437	-2.170233	-0.481965
C	-3.851399	-2.389646	0.871773
H	3.074391	-1.930420	-1.770633
H	3.369205	0.442982	-1.545469
H	5.149500	-0.440708	1.697217
H	3.552721	-1.116288	1.970038
H	4.895871	-2.175431	1.542871
H	5.242465	-0.974652	-2.014191
H	6.129177	-0.275895	-0.661389
H	5.967600	-2.026326	-0.802158
H	2.164530	-2.566229	1.055828
H	-0.370825	-4.578844	-0.071903
H	-1.106859	-3.096645	0.511417
H	0.260708	-3.796162	1.378595
H	0.968135	-1.926260	-2.444740
H	-0.673408	-2.030057	-1.825337
H	0.128664	-3.478845	-2.400609
H	1.703708	3.836065	0.407436
H	1.318209	2.614706	1.622492
H	-0.939849	0.791071	0.623174
H	-0.450317	4.807442	-0.883437
H	-3.799872	1.633705	-1.713338
H	-4.325410	2.250587	-0.166374
H	-3.953774	0.826546	1.917021
H	-3.390725	-0.710214	-2.029022
H	-4.114119	-1.469632	2.791435
H	-3.559250	-3.009147	-1.160224
H	-3.926266	-3.399183	1.254048

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	1.338815
O1	C14	1.428754
O2	C10	1.203421
O3	C17	1.344930
O3	C18	1.352121
C4	C8	1.511123
C4	C6	1.516379
C4	C5	1.491483
C4	C7	1.508850
C5	C9	1.479510
C5	H26	1.086003
C5	C6	1.529670
C6	C10	1.476147
C6	H27	1.083860
C7	H29	1.085815
C7	H30	1.091830
C7	H28	1.091471
C8	H32	1.091460
C8	H31	1.090869
C8	H33	1.091698
C9	H34	1.083454
C9	C11	1.333497
C11	C13	1.497908
C11	C12	1.498147
C12	H36	1.092377
C12	H35	1.093418
C12	H37	1.089244
C13	H40	1.093185
C13	H38	1.088095
C13	H39	1.093240
C14	H41	1.090417
C14	H42	1.090915
C14	C15	1.486617
C15	C16	1.433396
C15	C17	1.352354
C16	H43	1.077673
C16	C18	1.353474
C17	H44	1.078466
C18	C19	1.489563
C19	H46	1.095140
C19	H45	1.094314
C19	C20	1.503658
C20	C21	1.391108
C20	C22	1.389922
C21	H47	1.083577
C21	C23	1.386149
C22	H48	1.083615
C22	C24	1.387423
C23	H49	1.082029
C23	C25	1.387381
C24	H50	1.082319
C24	C25	1.386636
C25	H51	1.082083

Total SCF energy

	Value	Units
Total Energy	-1079.72989303	Eh
Nuclear Repulsion	2187.62304359	Eh
Electronic Energy	-3267.35293663	Eh
One Electron Energy	-5813.85052001	Eh
Two Electron Energy	2546.49758338	Eh
Potential Energy	-2154.64161167	Eh
Kinetic Energy	1074.91171864	Eh
Virial Ratio	2.00448239
Dispersion correction	-0.025867125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.73381	-12.67108	0.06273
y	-19.28125	19.31515	0.03390
z	-1.48396	1.09652	-0.38744
μ [Debye]			1.00133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72989303	Eh
Final Single Point Energy	-1079.75576016
Nuclear Repulsion	2187.62304359	Eh
Dispersion correction	-0.025867125	Eh

Report data

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