Resmethrin_RR_CONF240_gas

Title:	Resmethrin_RR_CONF240_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445579
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_CONF240_gas
O	1.300070	-1.699982	-1.229039
O	2.631828	-2.025479	0.538897
O	-1.354960	-1.662554	2.250935
C	4.453950	0.093502	-0.916572
C	3.662314	0.730333	0.174910
C	2.951062	-0.113947	-0.863718
C	4.937777	0.959328	-2.056146
C	5.398642	-1.033318	-0.580370
C	3.438533	2.197103	0.241465
C	2.317761	-1.375094	-0.425332
C	2.281890	2.800200	0.521142
C	2.182593	4.295006	0.582683
C	1.004048	2.068966	0.800228
C	0.420375	-2.729521	-0.766383
C	-0.495361	-2.198354	0.278612
C	-1.641258	-1.363833	0.077739
C	-0.374966	-2.334052	1.619432
C	-2.120973	-1.069717	1.308554
C	-3.266109	-0.242868	1.781455
C	-4.103156	0.230890	0.625354
C	-3.833001	1.442276	-0.000928
C	-5.135243	-0.560351	0.133130
C	-4.580539	1.857131	-1.093688
C	-5.885679	-0.149461	-0.957604
C	-5.609522	1.061842	-1.574823
H	3.755201	0.234261	1.138534
H	2.388574	0.427743	-1.615453
H	5.902254	1.410912	-1.814480
H	4.243023	1.766852	-2.287331
H	5.070807	0.364295	-2.961193
H	5.056359	-1.636121	0.257283
H	6.378277	-0.626111	-0.321455
H	5.534725	-1.695211	-1.438118
H	4.312482	2.821407	0.075686
H	3.132929	4.778897	0.361367
H	1.441061	4.669115	-0.127697
H	1.859189	4.626504	1.572435
H	1.117184	0.988061	0.824683
H	0.593243	2.378559	1.764321
H	0.246295	2.309268	0.049796
H	0.983964	-3.588835	-0.401166
H	-0.135852	-3.039110	-1.650544
H	-2.049625	-1.030258	-0.862470
H	0.344313	-2.848053	2.235485
H	-2.893977	0.614042	2.352471
H	-3.880051	-0.824074	2.476135
H	-3.027236	2.065969	0.368476
H	-5.351299	-1.510250	0.607454
H	-4.359729	2.804047	-1.568735
H	-6.687600	-0.775707	-1.325858
H	-6.195005	1.385514	-2.425159

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	1.336859
O1	C14	1.431036
O2	C10	1.204731
O3	C17	1.345397
O3	C18	1.351412
C4	C5	1.491165
C4	C8	1.508376
C4	C6	1.518058
C4	C7	1.510752
C5	C9	1.485235
C5	H26	1.087790
C5	C6	1.515730
C6	H27	1.083940
C6	C10	1.477750
C7	H28	1.092038
C7	H29	1.090057
C7	H30	1.091271
C8	H32	1.092034
C8	H31	1.087286
C8	H33	1.091949
C9	H34	1.086750
C9	C11	1.334080
C11	C12	1.499364
C11	C13	1.498490
C12	H35	1.089160
C12	H37	1.092744
C12	H36	1.092917
C13	H38	1.087085
C13	H40	1.093198
C13	H39	1.092741
C14	H41	1.090613
C14	C15	1.487523
C14	H42	1.089484
C15	C16	1.431732
C15	C17	1.353036
C16	H43	1.077974
C16	C18	1.353343
C17	H44	1.077535
C18	C19	1.489514
C19	C20	1.503883
C19	H45	1.094914
C19	H46	1.094215
C20	C22	1.390522
C20	C21	1.390205
C21	C23	1.387459
C21	H47	1.083840
C22	C24	1.386249
C22	H48	1.083500
C23	H49	1.082163
C23	C25	1.386644
C24	C25	1.387255
C24	H50	1.082069
C25	H51	1.081954

Total SCF energy

	Value	Units
Total Energy	-1079.73203694	Eh
Nuclear Repulsion	2136.45444831	Eh
Electronic Energy	-3216.18648525	Eh
One Electron Energy	-5711.19584610	Eh
Two Electron Energy	2495.00936085	Eh
Potential Energy	-2154.64064520	Eh
Kinetic Energy	1074.90860826	Eh
Virial Ratio	2.00448729
Dispersion correction	-0.024590598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.91380	-16.39925	-0.48545
y	16.09299	-15.57055	0.52244
z	-4.91469	4.43326	-0.48143
μ [Debye]			2.18710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73203694	Eh
Final Single Point Energy	-1079.75662754
Nuclear Repulsion	2136.45444831	Eh
Dispersion correction	-0.024590598	Eh

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