Resmethrin_RR_CONF343_gas

Title:	Resmethrin_RR_CONF343_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409579
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_CONF343_gas
O	1.552288	-1.686057	0.358303
O	1.429714	-1.262256	-1.834001
O	-2.684101	-2.030184	-0.685230
C	1.909861	1.669922	-0.814767
C	3.144713	1.124604	-1.452061
C	2.459401	0.322114	-0.370604
C	2.047873	2.781897	0.197861
C	0.635888	1.754826	-1.619756
C	4.473420	1.746961	-1.218448
C	1.766536	-0.934040	-0.724778
C	5.609741	1.108466	-0.935774
C	6.891082	1.860587	-0.734184
C	5.721231	-0.379478	-0.804772
C	0.773209	-2.871852	0.171701
C	-0.679639	-2.558942	0.099480
C	-1.579456	-2.372667	1.196285
C	-1.415854	-2.331184	-1.013934
C	-2.780325	-2.052708	0.661457
C	-4.089445	-1.676373	1.259029
C	-4.301096	-0.180361	1.261135
C	-4.732903	0.478128	0.114276
C	-4.027931	0.568852	2.399665
C	-4.885853	1.855985	0.106903
C	-4.182297	1.947063	2.396933
C	-4.610450	2.595278	1.248362
H	2.990672	0.723802	-2.451548
H	2.925934	0.320770	0.608059
H	1.204056	2.774584	0.889698
H	2.058779	3.754999	-0.297954
H	2.962920	2.699248	0.784184
H	0.581801	2.726398	-2.115037
H	-0.241174	1.664449	-0.975851
H	0.567981	0.988256	-2.387566
H	4.510976	2.828617	-1.318781
H	6.757060	2.936212	-0.841775
H	7.304624	1.671050	0.259577
H	7.650987	1.542877	-1.452396
H	6.075214	-0.658042	0.191127
H	4.782611	-0.896226	-0.987537
H	6.456632	-0.768610	-1.513363
H	0.990370	-3.487005	1.044157
H	1.105648	-3.413190	-0.714996
H	-1.350669	-2.459210	2.246596
H	-1.168503	-2.340181	-2.062330
H	-4.120431	-2.057089	2.281057
H	-4.901412	-2.170884	0.718900
H	-4.948363	-0.090696	-0.782239
H	-3.689543	0.069347	3.300064
H	-5.222629	2.354051	-0.793064
H	-3.968186	2.514482	3.293497
H	-4.731626	3.670469	1.243348

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	1.431047
O1	C10	1.335850
O2	C10	1.204803
O3	C17	1.344283
O3	C18	1.350308
C4	C5	1.492774
C4	C7	1.510282
C4	C6	1.521795
C4	C8	1.509378
C5	C9	1.485721
C5	H26	1.087817
C5	C6	1.511023
C6	H27	1.084175
C6	C10	1.477641
C7	H29	1.092190
C7	H28	1.091201
C7	H30	1.089916
C8	H33	1.087094
C8	H31	1.091870
C8	H32	1.091796
C9	C11	1.333719
C9	H34	1.086948
C11	C12	1.499386
C11	C13	1.497855
C12	H36	1.092933
C12	H35	1.089269
C12	H37	1.092805
C13	H39	1.086940
C13	H40	1.092858
C13	H38	1.093031
C14	H42	1.090777
C14	H41	1.089381
C14	C15	1.487917
C15	C17	1.354096
C15	C16	1.430856
C16	H43	1.078418
C16	C18	1.352960
C17	H44	1.077218
C18	C19	1.487453
C19	H46	1.093422
C19	C20	1.510911
C19	H45	1.091076
C20	C21	1.391169
C20	C22	1.390032
C21	C23	1.386340
C21	H47	1.083385
C22	H48	1.083850
C22	C24	1.386832
C23	H49	1.082325
C23	C25	1.387562
C24	H50	1.082421
C24	C25	1.386619
C25	H51	1.082009

Total SCF energy

	Value	Units
Total Energy	-1079.73164481	Eh
Nuclear Repulsion	2113.98431460	Eh
Electronic Energy	-3193.71595941	Eh
One Electron Energy	-5666.47629047	Eh
Two Electron Energy	2472.76033106	Eh
Potential Energy	-2154.64243754	Eh
Kinetic Energy	1074.91079272	Eh
Virial Ratio	2.00448489
Dispersion correction	-0.023409002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.54130	-22.39308	0.14822
y	14.70518	-14.55480	0.15039
z	-0.35793	1.08437	0.72644
μ [Debye]			1.92289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73164481	Eh
Final Single Point Energy	-1079.75505381
Nuclear Repulsion	2113.9843146	Eh
Dispersion correction	-0.023409002	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License