Resmethrin_RR_CONF91_gas

Title:	Resmethrin_RR_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416320
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_CONF91_gas
O	1.801725	-2.199057	-0.073482
O	0.979404	-1.350524	-1.974760
O	-2.103622	-2.758598	1.777155
C	1.841081	1.312706	-0.535975
C	2.776152	1.001596	-1.664697
C	2.487863	-0.061107	-0.639977
C	2.323983	2.173031	0.606125
C	0.372743	1.494196	-0.834338
C	4.143938	1.576031	-1.758399
C	1.677086	-1.245108	-0.998625
C	4.422052	2.837032	-2.091360
C	5.834699	3.327655	-2.189663
C	3.368772	3.856549	-2.401934
C	0.935757	-3.335490	-0.171881
C	-0.420690	-3.024855	0.354918
C	-1.518228	-2.409929	-0.327965
C	-0.847115	-3.208707	1.626970
C	-2.508047	-2.271190	0.584182
C	-3.850714	-1.637806	0.524121
C	-3.867216	-0.283456	1.194823
C	-3.212836	0.792316	0.602212
C	-4.503109	-0.089713	2.413298
C	-3.196883	2.035327	1.212409
C	-4.489451	1.154930	3.028934
C	-3.837687	2.220722	2.430068
H	2.281393	0.828575	-2.617812
H	3.258708	-0.251492	0.099518
H	2.193577	3.231424	0.371430
H	3.378234	2.016862	0.830009
H	1.750319	1.960638	1.509904
H	0.044250	0.924974	-1.700593
H	0.169131	2.549252	-1.032747
H	-0.239456	1.196189	0.019450
H	4.971402	0.900155	-1.560954
H	6.556767	2.548306	-1.949523
H	6.055599	3.690636	-3.196547
H	6.007122	4.167447	-1.512056
H	3.489204	4.238378	-3.418884
H	2.358667	3.462059	-2.312111
H	3.455680	4.719104	-1.736595
H	1.416516	-4.102883	0.433884
H	0.888798	-3.695048	-1.200736
H	-1.546764	-2.106185	-1.361051
H	-0.376575	-3.636687	2.497753
H	-4.599996	-2.290198	0.979967
H	-4.127065	-1.535778	-0.527271
H	-2.703648	0.651865	-0.344358
H	-5.011729	-0.919162	2.889655
H	-2.683383	2.860977	0.736877
H	-4.988232	1.289515	3.979795
H	-3.827480	3.191026	2.908876

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	1.432153
O1	C10	1.334707
O2	C10	1.204455
O3	C17	1.343117
O3	C18	1.350670
C4	C6	1.522007
C4	C5	1.498386
C4	C7	1.509220
C4	C8	1.509296
C5	C6	1.504161
C5	C9	1.486470
C5	H26	1.087727
C6	H27	1.085035
C6	C10	1.479137
C7	H30	1.091338
C7	H29	1.089017
C7	H28	1.091917
C8	H31	1.087345
C8	H32	1.092688
C8	H33	1.092039
C9	H34	1.086503
C9	C11	1.333542
C11	C12	1.498648
C11	C13	1.498422
C12	H35	1.089236
C12	H36	1.092871
C12	H37	1.092763
C13	H38	1.092925
C13	H39	1.088119
C13	H40	1.092808
C14	H42	1.090885
C14	H41	1.089483
C14	C15	1.487938
C15	C16	1.431451
C15	C17	1.354163
C16	H43	1.077191
C16	C18	1.353145
C17	H44	1.078350
C18	C19	1.485778
C19	H45	1.093085
C19	H46	1.091881
C19	C20	1.511416
C20	C22	1.388012
C20	C21	1.391649
C21	H47	1.083971
C21	C23	1.384800
C22	C24	1.388643
C22	H48	1.083326
C23	H49	1.082364
C23	C25	1.388414
C24	C25	1.385406
C24	H50	1.082142
C25	H51	1.082059

Total SCF energy

	Value	Units
Total Energy	-1079.73157604	Eh
Nuclear Repulsion	2138.03372819	Eh
Electronic Energy	-3217.76530424	Eh
One Electron Energy	-5714.42444348	Eh
Two Electron Energy	2496.65913924	Eh
Potential Energy	-2154.64726753	Eh
Kinetic Energy	1074.91569148	Eh
Virial Ratio	2.00448024
Dispersion correction	-0.025324519	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.74582	-16.53283	0.21299
y	24.20921	-23.86722	0.34199
z	-6.76928	7.18330	0.41402
μ [Debye]			1.46839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73157604	Eh
Final Single Point Energy	-1079.75690056
Nuclear Repulsion	2138.03372819	Eh
Dispersion correction	-0.025324519	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License