Resmethrin_RR_CONF440_gas

Title:	Resmethrin_RR_CONF440_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462803
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_CONF440_gas
O	1.787164	-2.033192	-0.437218
O	2.188015	-0.935457	1.471695
O	-2.386840	-0.768185	-0.772821
C	4.790242	0.042817	0.037359
C	3.703839	1.036543	-0.194413
C	3.452173	-0.430631	-0.496760
C	5.928244	-0.025211	-0.953716
C	5.216264	-0.265221	1.451642
C	3.749900	2.029053	-1.297789
C	2.440848	-1.140809	0.311452
C	2.722069	2.364608	-2.079210
C	2.871019	3.391178	-3.161494
C	1.354836	1.761383	-1.960201
C	0.620852	-2.642916	0.126313
C	-0.556618	-1.739112	0.022936
C	-0.915236	-0.645407	0.875153
C	-1.492857	-1.753754	-0.955040
C	-2.030889	-0.095019	0.342291
C	-2.898551	1.035312	0.762024
C	-4.304308	0.593257	1.090467
C	-4.545690	-0.194773	2.211680
C	-5.372609	0.943047	0.276055
C	-5.828932	-0.618342	2.514694
C	-6.660224	0.518947	0.574933
C	-6.891868	-0.262115	1.695508
H	3.212894	1.376225	0.714853
H	3.446185	-0.697191	-1.547341
H	6.385372	-1.015934	-0.943883
H	6.704973	0.698536	-0.697952
H	5.605829	0.182466	-1.974207
H	4.403194	-0.175022	2.166629
H	6.007448	0.424594	1.752219
H	5.617858	-1.277607	1.525716
H	4.699931	2.533059	-1.453710
H	2.609644	2.972261	-4.136958
H	2.197796	4.236231	-2.996363
H	3.887279	3.778844	-3.223776
H	1.230355	1.132426	-1.082151
H	0.593974	2.543940	-1.915199
H	1.120677	1.154639	-2.839053
H	0.803236	-2.942225	1.159083
H	0.463606	-3.544075	-0.465397
H	-0.398334	-0.320227	1.762575
H	-1.638060	-2.388780	-1.814464
H	-2.925343	1.800374	-0.019451
H	-2.435584	1.503036	1.633398
H	-3.718185	-0.484578	2.848791
H	-5.198212	1.551559	-0.603229
H	-6.001033	-1.228729	3.391599
H	-7.482079	0.798747	-0.071108
H	-7.894834	-0.592960	1.930775

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	1.335723
O1	C14	1.431647
O2	C10	1.205097
O3	C17	1.343040
O3	C18	1.350307
C4	C8	1.508834
C4	C6	1.516531
C4	C7	1.510598
C4	C5	1.490463
C5	C9	1.484802
C5	H26	1.087739
C5	C6	1.518996
C6	H27	1.083887
C6	C10	1.476597
C7	H30	1.090176
C7	H28	1.091144
C7	H29	1.092032
C8	H32	1.091862
C8	H31	1.086474
C8	H33	1.091646
C9	H34	1.086689
C9	C11	1.334036
C11	C12	1.499123
C11	C13	1.499123
C12	H37	1.089472
C12	H35	1.093315
C12	H36	1.092983
C13	H40	1.093320
C13	H38	1.087223
C13	H39	1.092397
C14	C15	1.487946
C14	H42	1.089465
C14	H41	1.090625
C15	C16	1.432156
C15	C17	1.353955
C16	H43	1.077241
C16	C18	1.353348
C17	H44	1.078402
C18	C19	1.485484
C19	C20	1.509781
C19	H46	1.091969
C19	H45	1.093957
C20	C21	1.391537
C20	C22	1.388124
C21	C23	1.384896
C21	H47	1.083818
C22	C24	1.388215
C22	H48	1.083440
C23	H49	1.082198
C23	C25	1.388451
C24	C25	1.385426
C24	H50	1.082175
C25	H51	1.082012

Total SCF energy

	Value	Units
Total Energy	-1079.73143741	Eh
Nuclear Repulsion	2104.77441545	Eh
Electronic Energy	-3184.50585286	Eh
One Electron Energy	-5647.92393220	Eh
Two Electron Energy	2463.41807934	Eh
Potential Energy	-2154.65037174	Eh
Kinetic Energy	1074.91893433	Eh
Virial Ratio	2.00447708
Dispersion correction	-0.024005450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.65084	-20.66323	-0.01239
y	11.27850	-11.20063	0.07786
z	-7.30379	6.71703	-0.58676
μ [Debye]			1.50483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73143741	Eh
Final Single Point Energy	-1079.75544286
Nuclear Repulsion	2104.77441545	Eh
Dispersion correction	-0.024005450	Eh

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