Fenarimol_0a

Title:	Fenarimol_0a
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285341
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C17H13Cl2N2O
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

35
Fenarimol_0a
O	-0.907523	-0.128524	2.026532
C	-0.685143	-0.159995	0.629073
C	0.808324	-0.084784	0.287813
C	1.730717	-0.656236	1.157701
C	3.081196	-0.651535	0.857992
C	3.516185	-0.077499	-0.327821
Cl	5.196316	-0.068808	-0.706293
C	2.610057	0.492601	-1.207427
C	1.260123	0.486531	-0.895537
C	-1.180400	-1.552341	0.241482
C	-2.016447	-2.246435	1.082515
N	-2.403955	-3.485700	0.734992
C	-2.002602	-4.054911	-0.411880
N	-1.209082	-3.442209	-1.244881
C	-0.792881	-2.217433	-0.922116
C	-1.499512	0.936088	-0.073710
C	-2.446905	0.650514	-1.051549
C	-3.172234	1.647496	-1.686143
C	-2.965238	2.970599	-1.345141
C	-2.034051	3.288051	-0.370329
C	-1.313590	2.283942	0.251205
Cl	-0.160210	2.778224	1.455552
H	-0.613797	0.724233	2.363576
H	1.394755	-1.094582	2.088455
H	3.798237	-1.086818	1.540291
H	2.960057	0.946746	-2.124054
H	0.563611	0.952805	-1.581509
H	-2.367954	-1.845957	2.022123
H	-2.359889	-5.054715	-0.625593
H	-0.111608	-1.745263	-1.621397
H	-2.637819	-0.373190	-1.342707
H	-3.897041	1.383485	-2.444254
H	-3.524065	3.759291	-1.830427
H	-1.858936	4.316573	-0.086353
H	-3.010719	-4.006096	1.355262

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	C2	1.415392
O1	H23	0.962844
C2	C16	1.535740
C2	C3	1.533805
C2	C10	1.527787
C3	C4	1.390709
C3	C9	1.389547
C4	C5	1.383344
C4	H24	1.082276
C5	C6	1.387402
C5	H25	1.081273
C6	Cl7	1.722253
C6	C8	1.385564
C8	C9	1.385509
C8	H26	1.081181
C9	H27	1.083096
C10	C15	1.395163
C10	C11	1.374073
C11	N12	1.344140
C11	H28	1.080187
N12	C13	1.341790
N12	H35	1.011785
C13	N14	1.303445
C13	H29	1.083021
N14	C15	1.333220
C15	H30	1.084468
C16	C21	1.398874
C16	C17	1.391142
C17	C18	1.386645
C17	H31	1.081291
C18	C19	1.381930
C18	H32	1.081563
C19	C20	1.384971
C19	H33	1.081585
C20	C21	1.383331
C20	H34	1.081279
C21	Cl22	1.739268

Total SCF energy

	Value	Units
Total Energy	-1760.59191758	Eh
Nuclear Repulsion	2009.35931211	Eh
Electronic Energy	-3769.95122969	Eh
One Electron Energy	-6384.64581644	Eh
Two Electron Energy	2614.69458675	Eh
Potential Energy	-3515.50181499	Eh
Kinetic Energy	1754.90989741	Eh
Virial Ratio	2.00323778
Dispersion correction	-0.020052892	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-18.20628	14.33311	-3.87316
y	-6.79308	3.34548	-3.44761
z	-3.24117	3.68332	0.44215
μ [Debye]			13.22783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.59191758	Eh
Nuclear Repulsion	2009.35931211	Eh
Zero point vibrational energy	0.26902662	Eh
Dispersion correction	-0.020052892	Eh

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