Resmethrin_RR_CONF124_gas

Title:	Resmethrin_RR_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405496
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_CONF124_gas
O	1.739313	-2.288284	-1.096335
O	2.202943	-1.765208	1.029697
O	-2.570899	-2.518479	-0.628661
C	3.977247	0.477687	-0.240886
C	2.637535	1.028341	0.139172
C	2.725959	-0.224921	-0.722467
C	4.793258	1.165102	-1.310839
C	4.835316	-0.127336	0.843819
C	2.074981	2.270327	-0.416852
C	2.220879	-1.487963	-0.143112
C	1.274193	3.137638	0.209850
C	0.804930	4.383089	-0.482876
C	0.778048	2.993251	1.617174
C	0.970061	-3.424499	-0.680168
C	-0.422782	-3.009923	-0.363914
C	-0.894132	-2.324825	0.801749
C	-1.493993	-3.093049	-1.188019
C	-2.197820	-2.040993	0.578281
C	-3.186314	-1.234971	1.335321
C	-3.474809	0.098720	0.679077
C	-2.440338	0.882887	0.175387
C	-4.776947	0.572958	0.584153
C	-2.705087	2.111572	-0.407375
C	-5.044914	1.805672	0.005066
C	-4.008994	2.579361	-0.493338
H	2.359497	0.809125	1.163669
H	2.502316	-0.098292	-1.775677
H	5.330548	2.018629	-0.893707
H	4.191606	1.528436	-2.143025
H	5.531889	0.475820	-1.723232
H	4.252830	-0.584586	1.639081
H	5.461986	0.648373	1.288035
H	5.498803	-0.890881	0.432681
H	2.344194	2.498307	-1.443658
H	1.164155	5.276302	0.035076
H	1.147709	4.436315	-1.515613
H	-0.286342	4.448361	-0.485123
H	-0.314711	2.970620	1.636952
H	1.132438	2.095741	2.118591
H	1.081812	3.851057	2.222214
H	1.446321	-3.923891	0.164248
H	0.986696	-4.103399	-1.531994
H	-0.322402	-2.063207	1.676283
H	-1.626036	-3.522178	-2.168473
H	-2.783220	-1.072765	2.338279
H	-4.119832	-1.788929	1.466849
H	-1.417811	0.526882	0.224883
H	-5.594651	-0.029541	0.961989
H	-1.887138	2.698575	-0.805502
H	-6.066414	2.156550	-0.063014
H	-4.215921	3.537129	-0.952410

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	1.433851
O1	C10	1.334561
O2	C10	1.205267
O3	C18	1.350515
O3	C17	1.342661
C4	C6	1.513704
C4	C8	1.509609
C4	C7	1.511030
C4	C5	1.497495
C5	H26	1.083953
C5	C9	1.472467
C5	C6	1.523452
C6	C10	1.478524
C6	H27	1.084114
C7	H29	1.089280
C7	H28	1.091416
C7	H30	1.091216
C8	H32	1.091681
C8	H31	1.086650
C8	H33	1.091902
C9	H34	1.085717
C9	C11	1.336505
C11	C13	1.499189
C11	C12	1.500408
C12	H37	1.093225
C12	H35	1.093227
C12	H36	1.089438
C13	H38	1.093172
C13	H40	1.092784
C13	H39	1.087444
C14	H42	1.089399
C14	H41	1.090529
C14	C15	1.487246
C15	C16	1.431887
C15	C17	1.354087
C16	H43	1.077093
C16	C18	1.352812
C17	H44	1.078368
C18	C19	1.483206
C19	H45	1.093033
C19	H46	1.093446
C19	C20	1.514139
C20	C21	1.392391
C20	C22	1.389056
C21	H47	1.083859
C21	C23	1.385413
C22	C24	1.388068
C22	H48	1.083700
C23	H49	1.082644
C23	C25	1.387944
C24	H50	1.082226
C24	C25	1.385688
C25	H51	1.082075

Total SCF energy

	Value	Units
Total Energy	-1079.73194114	Eh
Nuclear Repulsion	2174.50050003	Eh
Electronic Energy	-3254.23244116	Eh
One Electron Energy	-5787.21832408	Eh
Two Electron Energy	2532.98588291	Eh
Potential Energy	-2154.64101291	Eh
Kinetic Energy	1074.90907178	Eh
Virial Ratio	2.00448677
Dispersion correction	-0.025116434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.18982	-15.20155	-0.01173
y	20.77544	-20.45904	0.31640
z	1.95869	-2.29525	-0.33656
μ [Debye]			1.17452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73194114	Eh
Final Single Point Energy	-1079.75705757
Nuclear Repulsion	2174.50050003	Eh
Dispersion correction	-0.025116434	Eh

Report data

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