Resmethrin_RR_CONF449_gas

Title:	Resmethrin_RR_CONF449_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462804
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_RR_CONF449_gas
O	1.571341	-1.702932	0.414152
O	1.299905	-0.929684	-1.669432
O	-2.736303	-2.438524	1.223242
C	2.272828	1.741548	-0.368029
C	3.400128	1.103216	-1.121589
C	2.627004	0.291042	-0.100522
C	2.568568	2.710650	0.752311
C	1.014746	2.094769	-1.124962
C	4.816870	1.423220	-0.875327
C	1.767461	-0.818407	-0.564283
C	5.790036	1.514556	-1.785068
C	7.192710	1.850039	-1.373608
C	5.612483	1.307672	-3.258320
C	0.732628	-2.829781	0.136993
C	-0.708989	-2.515651	0.321784
C	-1.574222	-1.760756	-0.534365
C	-1.480719	-2.892296	1.368415
C	-2.787939	-1.747915	0.063686
C	-4.084437	-1.121670	-0.300684
C	-4.541585	-0.096441	0.709145
C	-5.685004	-0.304050	1.467723
C	-3.812076	1.072684	0.902501
C	-6.099025	0.637300	2.399750
C	-4.222509	2.015547	1.829757
C	-5.368994	1.800137	2.582735
H	3.146354	0.847598	-2.144135
H	3.120675	0.108082	0.847413
H	3.412661	2.408982	1.370814
H	1.702393	2.800911	1.409870
H	2.790063	3.702158	0.353567
H	1.069763	3.131711	-1.460536
H	0.135930	2.002071	-0.483140
H	0.857369	1.469172	-1.999087
H	5.092123	1.593537	0.161207
H	7.888241	1.059643	-1.667030
H	7.537722	2.764530	-1.862900
H	7.283702	1.992396	-0.297499
H	5.885081	2.211786	-3.807804
H	6.275123	0.516565	-3.616940
H	4.598749	1.041248	-3.546643
H	1.046044	-3.592430	0.849636
H	0.926894	-3.206065	-0.868583
H	-1.312357	-1.295755	-1.470022
H	-1.272167	-3.470651	2.254480
H	-4.854534	-1.889557	-0.418706
H	-3.963093	-0.656777	-1.281461
H	-6.258394	-1.213046	1.331532
H	-2.910109	1.240791	0.325240
H	-6.991731	0.458591	2.984563
H	-3.646013	2.920971	1.967236
H	-5.689270	2.535740	3.308578

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	1.333485
O1	C14	1.431798
O2	C10	1.205133
O3	C17	1.342935
O3	C18	1.350621
C4	C8	1.510127
C4	C7	1.510557
C4	C5	1.498708
C4	C6	1.516894
C5	C9	1.473162
C5	C6	1.516550
C5	H26	1.084132
C6	C10	1.478095
C6	H27	1.084328
C7	H30	1.091396
C7	H29	1.091233
C7	H28	1.089056
C8	H31	1.091277
C8	H32	1.092175
C8	H33	1.086386
C9	C11	1.335299
C9	H34	1.085898
C11	C12	1.499781
C11	C13	1.498265
C12	H37	1.089291
C12	H36	1.093039
C12	H35	1.092971
C13	H39	1.092497
C13	H40	1.087092
C13	H38	1.092550
C14	C15	1.486972
C14	H42	1.091106
C14	H41	1.089827
C15	C17	1.353833
C15	C16	1.432301
C16	H43	1.077151
C16	C18	1.353122
C17	H44	1.078471
C18	C19	1.485212
C19	H46	1.092142
C19	H45	1.093905
C19	C20	1.509912
C20	C22	1.391554
C20	C21	1.387786
C21	C23	1.387886
C21	H47	1.083327
C22	C24	1.384648
C22	H48	1.083990
C23	H49	1.082066
C23	C25	1.385142
C24	H50	1.082146
C24	C25	1.388454
C25	H51	1.081913

Total SCF energy

	Value	Units
Total Energy	-1079.73362278	Eh
Nuclear Repulsion	2073.94126836	Eh
Electronic Energy	-3153.67489113	Eh
One Electron Energy	-5586.16690514	Eh
Two Electron Energy	2432.49201401	Eh
Potential Energy	-2154.65520035	Eh
Kinetic Energy	1074.92157757	Eh
Virial Ratio	2.00447665
Dispersion correction	-0.022256063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.46377	-24.18858	0.27519
y	17.89443	-17.72571	0.16872
z	-7.65751	7.95558	0.29807
μ [Debye]			1.11678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73362278	Eh
Final Single Point Energy	-1079.75587884
Nuclear Repulsion	2073.94126836	Eh
Dispersion correction	-0.022256063	Eh

Report data

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