Resmethrin_RR_CONF9_gas

Title:	Resmethrin_RR_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409504
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_CONF9_gas
O	1.783406	-2.190693	-0.983749
O	2.456357	-1.822166	1.118349
O	-1.895049	-2.004222	1.332948
C	4.130902	0.523976	-0.157012
C	2.823791	1.031349	0.345516
C	2.853163	-0.178258	-0.575310
C	4.829317	1.284831	-1.259378
C	5.084802	-0.130221	0.812129
C	2.198949	2.292671	-0.127732
C	2.381663	-1.465398	-0.030143
C	0.890430	2.447340	-0.339592
C	0.323648	3.745916	-0.827527
C	-0.114670	1.356211	-0.127895
C	0.975272	-3.284809	-0.542730
C	-0.328867	-2.782656	-0.030232
C	-1.460633	-2.367967	-0.802238
C	-0.658116	-2.527669	1.257810
C	-2.379124	-1.904350	0.076487
C	-3.725082	-1.294199	-0.093807
C	-3.711799	0.204901	0.096883
C	-3.683436	1.057855	-1.000268
C	-3.700028	0.758388	1.373598
C	-3.644961	2.433980	-0.830149
C	-3.659801	2.133181	1.548016
C	-3.631463	2.976271	0.445956
H	2.618218	0.770255	1.381159
H	2.542049	0.007726	-1.596534
H	5.485669	0.623286	-1.826984
H	5.446059	2.084215	-0.843094
H	4.128998	1.739232	-1.960383
H	4.573458	-0.653755	1.615663
H	5.730743	0.627020	1.260741
H	5.727388	-0.848493	0.299374
H	2.858669	3.139816	-0.293904
H	1.094582	4.496929	-0.996866
H	-0.221263	3.602167	-1.764088
H	-0.396765	4.150820	-0.112605
H	0.285551	0.492606	0.397694
H	-0.970203	1.723292	0.442404
H	-0.516425	1.005538	-1.081950
H	1.496458	-3.878950	0.208676
H	0.833571	-3.905070	-1.427081
H	-1.566439	-2.407643	-1.874715
H	-0.121395	-2.655835	2.183218
H	-4.432700	-1.752293	0.603163
H	-4.079773	-1.536922	-1.096629
H	-3.690388	0.642295	-2.001108
H	-3.720736	0.109037	2.240138
H	-3.624416	3.082841	-1.696020
H	-3.651223	2.547634	2.547620
H	-3.602673	4.049430	0.581652

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	1.339152
O1	C14	1.429919
O2	C10	1.204947
O3	C17	1.345231
O3	C18	1.350184
C4	C5	1.489463
C4	C7	1.510594
C4	C6	1.516813
C4	C8	1.509017
C5	C9	1.485033
C5	H26	1.087652
C5	C6	1.520504
C6	C10	1.475211
C6	H27	1.083642
C7	H29	1.092098
C7	H28	1.091154
C7	H30	1.090108
C8	H31	1.086843
C8	H33	1.091673
C8	H32	1.091745
C9	C11	1.334552
C9	H34	1.086507
C11	C13	1.498534
C11	C12	1.498540
C12	H35	1.089512
C12	H37	1.092729
C12	H36	1.093041
C13	H38	1.087306
C13	H39	1.091754
C13	H40	1.092977
C14	H41	1.090527
C14	H42	1.089440
C14	C15	1.488486
C15	C16	1.431382
C15	C17	1.353690
C16	H43	1.078414
C16	C18	1.353043
C17	H44	1.077440
C18	C19	1.487578
C19	C20	1.511238
C19	H46	1.091042
C19	H45	1.093774
C20	C21	1.389991
C20	C22	1.391577
C21	H47	1.083706
C21	C23	1.387134
C22	C24	1.386397
C22	H48	1.083041
C23	H49	1.082209
C23	C25	1.386617
C24	H50	1.082152
C24	C25	1.387854
C25	H51	1.082087

Total SCF energy

	Value	Units
Total Energy	-1079.73120887	Eh
Nuclear Repulsion	2219.42861552	Eh
Electronic Energy	-3299.15982439	Eh
One Electron Energy	-5877.34564997	Eh
Two Electron Energy	2578.18582558	Eh
Potential Energy	-2154.64424354	Eh
Kinetic Energy	1074.91303467	Eh
Virial Ratio	2.00448239
Dispersion correction	-0.028611305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.55494	-12.08264	-0.52770
y	16.32097	-16.06267	0.25830
z	-5.15348	4.48581	-0.66767
μ [Debye]			2.26059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73120887	Eh
Final Single Point Energy	-1079.75982018
Nuclear Repulsion	2219.42861552	Eh
Dispersion correction	-0.028611305	Eh

Report data

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