Resmethrin_RR_CONF335_gas

Title:	Resmethrin_RR_CONF335_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405441
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_CONF335_gas
O	1.790404	-2.253245	-0.240474
O	1.453830	-0.812918	1.440277
O	-2.476278	-3.059555	-1.143354
C	3.961411	0.627520	0.252482
C	2.714739	1.293517	-0.231933
C	2.874307	-0.212999	-0.386624
C	5.237823	0.748108	-0.547095
C	4.211024	0.568746	1.740232
C	2.660846	2.168503	-1.418461
C	1.973931	-1.091378	0.389562
C	1.624315	2.923089	-1.791169
C	1.711433	3.805980	-2.999940
C	0.308966	2.971539	-1.073881
C	0.866942	-3.185505	0.332621
C	-0.532114	-2.902052	-0.084370
C	-1.388060	-1.839412	0.351799
C	-1.254771	-3.601137	-0.990027
C	-2.548827	-1.983899	-0.327471
C	-3.820201	-1.208300	-0.333313
C	-3.692464	0.043585	0.490692
C	-4.133816	0.080035	1.807271
C	-3.086442	1.176138	-0.043433
C	-3.976770	1.224466	2.576283
C	-2.928557	2.321545	0.720064
C	-3.374214	2.348428	2.033948
H	2.030481	1.557572	0.567239
H	3.097229	-0.571290	-1.384967
H	5.076118	0.700294	-1.623506
H	5.920884	-0.062701	-0.288925
H	5.744216	1.690075	-0.328218
H	4.804303	-0.309770	2.001400
H	3.294035	0.537666	2.322133
H	4.775480	1.450444	2.049408
H	3.551771	2.207673	-2.037336
H	2.677131	3.727168	-3.497859
H	0.936229	3.555622	-3.728547
H	1.559151	4.854781	-2.731734
H	-0.506511	2.756365	-1.768511
H	0.227918	2.262418	-0.253745
H	0.120123	3.971482	-0.675714
H	0.960259	-3.192253	1.419537
H	1.183084	-4.159436	-0.040582
H	-1.156757	-1.073770	1.072636
H	-1.033131	-4.474916	-1.582002
H	-4.639155	-1.827076	0.046900
H	-4.088693	-0.953473	-1.363355
H	-4.601677	-0.797117	2.238219
H	-2.727099	1.157212	-1.065641
H	-4.325917	1.236441	3.600411
H	-2.457088	3.194988	0.288325
H	-3.252489	3.242023	2.631767

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	1.431897
O1	C10	1.334377
O2	C10	1.205009
O3	C17	1.344953
O3	C18	1.352022
C4	C6	1.515495
C4	C8	1.509689
C4	C5	1.494122
C4	C7	1.510991
C5	C9	1.475247
C5	H26	1.084717
C5	C6	1.522820
C6	C10	1.478070
C6	H27	1.083861
C7	H28	1.089539
C7	H30	1.091624
C7	H29	1.091162
C8	H32	1.086482
C8	H31	1.091778
C8	H33	1.091601
C9	H34	1.085490
C9	C11	1.335181
C11	C12	1.499404
C11	C13	1.498997
C12	H35	1.089361
C12	H36	1.092927
C12	H37	1.093210
C13	H40	1.092742
C13	H39	1.087219
C13	H38	1.092618
C14	H42	1.089848
C14	H41	1.090935
C14	C15	1.487140
C15	C16	1.432512
C15	C17	1.353206
C16	H43	1.076715
C16	C18	1.352651
C17	H44	1.078447
C18	C19	1.489288
C19	H46	1.094537
C19	C20	1.504167
C19	H45	1.094592
C20	C21	1.389065
C20	C22	1.391125
C21	C23	1.387719
C21	H47	1.083515
C22	H48	1.083695
C22	C24	1.385573
C23	C25	1.385818
C23	H49	1.082074
C24	H50	1.082397
C24	C25	1.387669
C25	H51	1.081997

Total SCF energy

	Value	Units
Total Energy	-1079.73273452	Eh
Nuclear Repulsion	2155.89269061	Eh
Electronic Energy	-3235.62542514	Eh
One Electron Energy	-5750.17837291	Eh
Two Electron Energy	2514.55294777	Eh
Potential Energy	-2154.64828589	Eh
Kinetic Energy	1074.91555137	Eh
Virial Ratio	2.00448145
Dispersion correction	-0.024281670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.22955	-16.08376	0.14579
y	19.43925	-19.36420	0.07504
z	-4.04597	3.65311	-0.39286
μ [Debye]			1.08206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73273452	Eh
Final Single Point Energy	-1079.75701619
Nuclear Repulsion	2155.89269061	Eh
Dispersion correction	-0.024281670	Eh

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