Resmethrin_RR_CONF570_gas

Title:	Resmethrin_RR_CONF570_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405402
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_CONF570_gas
O	1.211454	-0.067492	1.090435
O	2.263926	-1.665103	-0.069624
O	-2.003910	-2.735288	-0.288992
C	2.712808	0.700964	-2.084621
C	3.965808	0.439994	-1.318495
C	2.667685	0.640210	-0.566097
C	2.495238	2.071788	-2.680369
C	2.113525	-0.408021	-2.914703
C	5.051039	1.451296	-1.229091
C	2.049940	-0.498709	0.144911
C	5.787064	1.711862	-0.147742
C	6.869337	2.748059	-0.174901
C	5.612129	1.007520	1.162508
C	0.482943	-1.064221	1.813822
C	-0.700025	-1.544085	1.050745
C	-1.991575	-0.930461	0.988375
C	-0.774784	-2.631192	0.247800
C	-2.740855	-1.696588	0.162179
C	-4.147151	-1.597905	-0.317394
C	-4.870820	-0.467654	0.361134
C	-4.833155	0.817586	-0.167564
C	-5.552924	-0.680302	1.553831
C	-5.465416	1.868909	0.479563
C	-6.189396	0.366822	2.202496
C	-6.147415	1.645363	1.666246
H	4.296144	-0.596058	-1.341632
H	2.539828	1.597976	-0.074740
H	2.905525	2.867428	-2.058422
H	1.429547	2.267176	-2.809915
H	2.964956	2.143964	-3.663706
H	1.028585	-0.306072	-2.978804
H	2.333594	-1.396384	-2.520111
H	2.510055	-0.358469	-3.930642
H	5.270552	2.001658	-2.139990
H	6.945565	3.236941	-1.145326
H	6.691178	3.520533	0.577616
H	7.842221	2.307549	0.056881
H	4.841830	0.240485	1.134769
H	6.546250	0.529263	1.467230
H	5.355795	1.715976	1.954421
H	0.168135	-0.566080	2.730209
H	1.137943	-1.892576	2.086993
H	-2.314746	-0.037660	1.498917
H	-0.052753	-3.381778	-0.028191
H	-4.668456	-2.542040	-0.132811
H	-4.160648	-1.454212	-1.402705
H	-4.299836	0.998074	-1.093420
H	-5.582559	-1.675684	1.980789
H	-5.427360	2.863262	0.054331
H	-6.719482	0.183687	3.127938
H	-6.644614	2.463347	2.170654

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	1.335299
O1	C14	1.430904
O2	C10	1.205110
O3	C17	1.345263
O3	C18	1.351126
C4	C6	1.520409
C4	C5	1.491665
C4	C8	1.509312
C4	C7	1.510434
C5	C9	1.486086
C5	C6	1.513708
C5	H26	1.087686
C6	C10	1.477930
C6	H27	1.084018
C7	H30	1.092152
C7	H29	1.091172
C7	H28	1.090044
C8	H33	1.091707
C8	H32	1.086736
C8	H31	1.091603
C9	H34	1.086656
C9	C11	1.333770
C11	C12	1.498585
C11	C13	1.497817
C12	H36	1.093041
C12	H37	1.092829
C12	H35	1.089285
C13	H38	1.087416
C13	H39	1.092780
C13	H40	1.093043
C14	C15	1.487269
C14	H42	1.090788
C14	H41	1.089502
C15	C17	1.353555
C15	C16	1.431267
C16	C18	1.353134
C16	H43	1.078047
C17	H44	1.077441
C18	C19	1.489093
C19	H46	1.094865
C19	H45	1.094176
C19	C20	1.503850
C20	C22	1.390328
C20	C21	1.390245
C21	H47	1.083612
C21	C23	1.387014
C22	C24	1.386482
C22	H48	1.083493
C23	H49	1.082131
C23	C25	1.386835
C24	C25	1.387081
C24	H50	1.082115
C25	H51	1.082004

Total SCF energy

	Value	Units
Total Energy	-1079.73288541	Eh
Nuclear Repulsion	2071.47121412	Eh
Electronic Energy	-3151.20409954	Eh
One Electron Energy	-5581.31479298	Eh
Two Electron Energy	2430.11069345	Eh
Potential Energy	-2154.64594708	Eh
Kinetic Energy	1074.91306166	Eh
Virial Ratio	2.00448392
Dispersion correction	-0.022935310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.02978	-23.24756	-0.21778
y	14.41603	-13.68616	0.72987
z	-6.64378	6.86902	0.22524
μ [Debye]			2.01888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73288541	Eh
Final Single Point Energy	-1079.75582072
Nuclear Repulsion	2071.47121412	Eh
Dispersion correction	-0.022935310	Eh

Report data

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