Resmethrin_RR_CONF58_gas

Title:	Resmethrin_RR_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405401
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_CONF58_gas
O	1.421444	-2.220413	-1.290892
O	2.072634	-2.000508	0.839326
O	-2.133428	-3.239347	1.286531
C	3.485404	0.617627	-0.120867
C	2.077920	0.968774	0.248742
C	2.336823	-0.181135	-0.700969
C	4.211073	1.503492	-1.105178
C	4.393711	0.032291	0.932763
C	1.369940	2.174454	-0.254064
C	1.962155	-1.544254	-0.266457
C	1.562752	3.418783	0.186019
C	0.772569	4.568944	-0.361230
C	2.556874	3.771282	1.249673
C	0.741302	-3.433510	-0.980158
C	-0.504823	-3.153166	-0.215260
C	-1.408642	-2.068666	-0.444470
C	-0.998583	-3.820619	0.850484
C	-2.369346	-2.165970	0.503867
C	-3.560449	-1.330525	0.822517
C	-3.447145	0.051423	0.233547
C	-2.446610	0.918517	0.666978
C	-4.327301	0.489197	-0.747066
C	-2.333412	2.192291	0.136010
C	-4.217636	1.765924	-1.283073
C	-3.221365	2.621262	-0.841983
H	1.788083	0.644119	1.245536
H	2.124818	0.022052	-1.745245
H	5.014652	0.951810	-1.595963
H	4.658635	2.357879	-0.593544
H	3.552165	1.897619	-1.877735
H	3.856806	-0.539765	1.684124
H	4.930632	0.837933	1.438180
H	5.140338	-0.624987	0.483644
H	0.617703	2.009429	-1.020576
H	0.199299	5.064199	0.427026
H	1.429276	5.330069	-0.789917
H	0.075425	4.253629	-1.137128
H	3.125962	2.911061	1.597104
H	3.265331	4.520205	0.887118
H	2.057139	4.213816	2.115316
H	1.388261	-4.126052	-0.436816
H	0.517766	-3.873337	-1.952862
H	-1.335177	-1.301782	-1.198207
H	-0.649722	-4.678829	1.401241
H	-3.668238	-1.262500	1.909611
H	-4.473672	-1.813767	0.460653
H	-1.741050	0.589170	1.420507
H	-5.108329	-0.174239	-1.099021
H	-1.546362	2.847906	0.485047
H	-4.913466	2.089538	-2.046045
H	-3.134853	3.617033	-1.257037

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	1.425045
O1	C10	1.341278
O2	C10	1.201303
O3	C18	1.349207
O3	C17	1.347549
C4	C6	1.514522
C4	C8	1.509230
C4	C7	1.510040
C4	C5	1.496972
C5	C9	1.485838
C5	C6	1.513695
C5	H26	1.087660
C6	H27	1.084778
C6	C10	1.478942
C7	H28	1.091312
C7	H30	1.089192
C7	H29	1.091814
C8	H33	1.091409
C8	H31	1.086305
C8	H32	1.092149
C9	C11	1.333868
C9	H34	1.086570
C11	C13	1.497963
C11	C12	1.498913
C12	H36	1.092862
C12	H35	1.093281
C12	H37	1.089702
C13	H39	1.092814
C13	H38	1.088370
C13	H40	1.093119
C14	H41	1.092424
C14	C15	1.488788
C14	H42	1.090674
C15	C16	1.430233
C15	C17	1.350964
C16	C18	1.353427
C16	H43	1.077788
C17	H44	1.077758
C18	C19	1.489373
C19	C20	1.506487
C19	H45	1.094541
C19	H46	1.094735
C20	C22	1.388496
C20	C21	1.393120
C21	H47	1.083554
C21	C23	1.384645
C22	C24	1.389015
C22	H48	1.083524
C23	H49	1.082176
C23	C25	1.388865
C24	H50	1.082142
C24	C25	1.385178
C25	H51	1.082273

Total SCF energy

	Value	Units
Total Energy	-1079.72876005	Eh
Nuclear Repulsion	2192.89058055	Eh
Electronic Energy	-3272.61934060	Eh
One Electron Energy	-5824.11635030	Eh
Two Electron Energy	2551.49700970	Eh
Potential Energy	-2154.64463213	Eh
Kinetic Energy	1074.91587208	Eh
Virial Ratio	2.00447746
Dispersion correction	-0.026777277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.22646	-16.29714	-0.07068
y	24.38770	-23.78022	0.60748
z	-0.69400	0.20500	-0.48899
μ [Debye]			1.99031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72876005	Eh
Final Single Point Energy	-1079.75553733
Nuclear Repulsion	2192.89058055	Eh
Dispersion correction	-0.026777277	Eh

Report data

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