Resmethrin_RR_CONF1073_gas

Title:	Resmethrin_RR_CONF1073_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409653
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_CONF1073_gas
O	0.940925	-1.098017	0.252217
O	2.767364	-0.901181	1.524730
O	-2.666371	-3.581777	-0.091126
C	3.962049	0.226675	-1.150741
C	3.667394	1.347466	-0.199518
C	2.588215	0.343819	-0.511790
C	4.028001	0.540189	-2.625590
C	4.921277	-0.859058	-0.729050
C	3.521273	2.751009	-0.660255
C	2.144891	-0.599313	0.539343
C	4.502539	3.653902	-0.678515
C	4.265481	5.058856	-1.142989
C	5.904024	3.353887	-0.241494
C	0.403335	-2.051861	1.172479
C	-0.956483	-2.416045	0.706563
C	-2.117707	-1.580223	0.677398
C	-1.359217	-3.614052	0.226747
C	-3.122421	-2.339438	0.182516
C	-4.556978	-2.064723	-0.109288
C	-4.938740	-0.666345	0.290889
C	-5.591541	-0.422473	1.492779
C	-4.611884	0.413355	-0.523632
C	-5.915961	0.871362	1.874168
C	-4.929469	1.707988	-0.144375
C	-5.584115	1.940591	1.056693
H	4.103718	1.221613	0.787537
H	1.799976	0.666645	-1.183953
H	3.842017	-0.356659	-3.219106
H	5.017672	0.918104	-2.889710
H	3.303910	1.296511	-2.925713
H	4.914733	-1.038569	0.342983
H	5.937434	-0.579784	-1.015137
H	4.689085	-1.801418	-1.229586
H	2.536174	3.056180	-1.001850
H	3.235491	5.217831	-1.460129
H	4.486791	5.777870	-0.350054
H	4.919068	5.310821	-1.981922
H	6.047303	2.314535	0.047158
H	6.612682	3.576027	-1.043250
H	6.190769	3.981202	0.606506
H	0.371261	-1.621224	2.176250
H	1.048100	-2.933204	1.220062
H	-2.187064	-0.549632	0.984721
H	-0.841599	-4.546218	0.065572
H	-5.186383	-2.789529	0.415810
H	-4.750949	-2.215559	-1.176496
H	-5.847786	-1.252994	2.139671
H	-4.098273	0.237604	-1.461447
H	-6.427775	1.043051	2.812026
H	-4.668015	2.536866	-0.789022
H	-5.835468	2.950514	1.352660

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	1.430281
O1	C10	1.334422
O2	C10	1.203987
O3	C17	1.345636
O3	C18	1.351395
C4	C8	1.508893
C4	C7	1.509245
C4	C6	1.519671
C4	C5	1.499273
C5	C9	1.484440
C5	H26	1.086506
C5	C6	1.506469
C6	H27	1.085053
C6	C10	1.480174
C7	H30	1.089222
C7	H28	1.091415
C7	H29	1.091800
C8	H31	1.086978
C8	H33	1.092013
C8	H32	1.091977
C9	C11	1.333579
C9	H34	1.086387
C11	C12	1.498609
C11	C13	1.498385
C12	H35	1.089371
C12	H37	1.092919
C12	H36	1.093026
C13	H40	1.093092
C13	H38	1.088164
C13	H39	1.092866
C14	H41	1.092718
C14	H42	1.093047
C14	C15	1.482839
C15	C16	1.431045
C15	C17	1.351902
C16	C18	1.353058
C16	H43	1.077671
C17	H44	1.078350
C18	C19	1.489487
C19	H45	1.094177
C19	H46	1.095130
C19	C20	1.503777
C20	C22	1.391413
C20	C21	1.389303
C21	H47	1.083465
C21	C23	1.387341
C22	H48	1.083597
C22	C24	1.385919
C23	H49	1.082131
C23	C25	1.386232
C24	H50	1.082112
C24	C25	1.387527
C25	H51	1.081998

Total SCF energy

	Value	Units
Total Energy	-1079.73298087	Eh
Nuclear Repulsion	2025.19636834	Eh
Electronic Energy	-3104.92934921	Eh
One Electron Energy	-5488.55035118	Eh
Two Electron Energy	2383.62100197	Eh
Potential Energy	-2154.64356473	Eh
Kinetic Energy	1074.91058386	Eh
Virial Ratio	2.00448632
Dispersion correction	-0.021824506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.36720	-27.64964	-0.28244
y	19.18371	-18.81145	0.37226
z	-9.08598	8.54923	-0.53674
μ [Debye]			1.80887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73298087	Eh
Final Single Point Energy	-1079.75480538
Nuclear Repulsion	2025.19636834	Eh
Dispersion correction	-0.021824506	Eh

Report data

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