Resmethrin_RS_CONF26_gas

Title:	Resmethrin_RS_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404902
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_RS_CONF26_gas
O	2.090563	1.683210	-1.160263
O	2.520117	1.282078	0.996117
O	-1.631768	0.243863	0.687048
C	5.057562	-0.200403	0.088737
C	3.973610	-1.176551	-0.221841
C	3.866587	0.271281	-0.713038
C	5.301348	0.265475	1.503629
C	6.337647	-0.332969	-0.705559
C	3.044473	-1.707106	0.806338
C	2.786896	1.117868	-0.164863
C	1.817317	-2.161458	0.550005
C	0.932905	-2.688888	1.637905
C	1.207166	-2.156452	-0.817620
C	0.921335	2.416424	-0.785304
C	-0.214696	1.513329	-0.454096
C	-1.107467	0.865879	-1.367122
C	-0.588342	1.087133	0.775327
C	-1.943947	0.107876	-0.619546
C	-3.074951	-0.792082	-0.961941
C	-4.399379	-0.306493	-0.424132
C	-5.025623	-0.958712	0.629163
C	-5.008738	0.816812	-0.973952
C	-6.241529	-0.504728	1.121387
C	-6.222851	1.272113	-0.487405
C	-6.844662	0.610504	0.562865
H	4.198152	-1.871692	-1.026951
H	4.035073	0.412621	-1.774635
H	5.988710	-0.424328	1.997762
H	5.771256	1.250291	1.502014
H	4.399858	0.337246	2.102677
H	6.154578	-0.672028	-1.726247
H	6.862746	0.622139	-0.762869
H	7.008291	-1.053964	-0.234622
H	3.399555	-1.726602	1.831181
H	1.422977	-2.671036	2.610447
H	0.624879	-3.717670	1.434333
H	0.017828	-2.095606	1.710071
H	0.888311	-3.161671	-1.105279
H	1.880758	-1.784234	-1.586609
H	0.314645	-1.526563	-0.836777
H	0.685591	3.025502	-1.657454
H	1.140586	3.088822	0.045360
H	-1.114850	0.953116	-2.442193
H	-0.197081	1.281705	1.759850
H	-2.874467	-1.801198	-0.589555
H	-3.118819	-0.871636	-2.050269
H	-4.558954	-1.831001	1.070864
H	-4.523812	1.342619	-1.788287
H	-6.716775	-1.024770	1.942807
H	-6.686181	2.145294	-0.927839
H	-7.793352	0.964892	0.943755

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	1.430137
O1	C10	1.339893
O2	C10	1.202502
O3	C17	1.344483
O3	C18	1.350236
C4	C8	1.512315
C4	C7	1.509435
C4	C6	1.511208
C4	C5	1.491401
C5	H26	1.087126
C5	C9	1.483892
C5	C6	1.532627
C6	H27	1.084137
C6	C10	1.477477
C7	H29	1.091182
C7	H30	1.084755
C7	H28	1.091999
C8	H32	1.091442
C8	H31	1.090999
C8	H33	1.091503
C9	C11	1.333437
C9	H34	1.084789
C11	C12	1.497963
C11	C13	1.497567
C12	H35	1.089186
C12	H37	1.092958
C12	H36	1.093030
C13	H38	1.093106
C13	H39	1.087941
C13	H40	1.092575
C14	H42	1.090960
C14	H41	1.089586
C14	C15	1.488572
C15	C17	1.353786
C15	C16	1.431729
C16	H43	1.078630
C16	C18	1.353934
C17	H44	1.077139
C18	C19	1.485372
C19	H45	1.094157
C19	C20	1.509684
C19	H46	1.092113
C20	C21	1.388165
C20	C22	1.391199
C21	H47	1.083406
C21	C23	1.388097
C22	C24	1.384954
C22	H48	1.083867
C23	H49	1.082143
C23	C25	1.385445
C24	C25	1.388324
C24	H50	1.082175
C25	H51	1.081980

Total SCF energy

	Value	Units
Total Energy	-1079.72873703	Eh
Nuclear Repulsion	2162.30473978	Eh
Electronic Energy	-3242.03347680	Eh
One Electron Energy	-5763.14054792	Eh
Two Electron Energy	2521.10707111	Eh
Potential Energy	-2154.65051150	Eh
Kinetic Energy	1074.92177448	Eh
Virial Ratio	2.00447192
Dispersion correction	-0.026494045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.20094	-16.33355	-0.13261
y	-10.72391	10.56728	-0.15662
z	0.67129	-1.36502	-0.69373
μ [Debye]			1.83886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72873703	Eh
Final Single Point Energy	-1079.75523107
Nuclear Repulsion	2162.30473978	Eh
Dispersion correction	-0.026494045	Eh

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