Fenarimol_0b

Title:	Fenarimol_0b
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285340
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_0b
O	-0.908381	-0.129364	2.012653
C	-0.672271	-0.155981	0.617773
C	0.821481	-0.084267	0.288036
C	1.743199	-0.602931	1.191481
C	3.095569	-0.608985	0.896596
C	3.533066	-0.099609	-0.317590
Cl	5.214560	-0.105931	-0.691050
C	2.627937	0.419049	-1.230101
C	1.276311	0.425003	-0.922722
C	-1.203912	-1.542930	0.251536
C	-2.386054	-2.020764	0.829285
N	-2.884713	-3.232081	0.588402
C	-2.223403	-4.011206	-0.222599
N	-1.079449	-3.625446	-0.805433
C	-0.548965	-2.407145	-0.585270
C	-1.468673	0.940885	-0.104108
C	-2.360173	0.652747	-1.133027
C	-3.072073	1.645722	-1.788480
C	-2.904202	2.967321	-1.420547
C	-2.018734	3.288014	-0.405050
C	-1.309882	2.287759	0.236017
Cl	-0.196480	2.786315	1.475538
H	-0.638883	0.729151	2.355779
H	1.402914	-0.991671	2.142377
H	3.811782	-1.000720	1.605757
H	2.980280	0.826181	-2.167790
H	0.579801	0.850475	-1.634589
H	-2.938601	-1.393869	1.518440
H	-2.586875	-5.006553	-0.447171
H	0.384332	-2.173028	-1.079770
H	-2.509573	-0.370203	-1.451169
H	-3.755926	1.380545	-2.583343
H	-3.455534	3.752823	-1.919386
H	-1.869481	4.316164	-0.105382
H	-0.597937	-4.271331	-1.417215

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	1.414972
O1	H23	0.963023
C2	C16	1.535735
C2	C3	1.531393
C2	C10	1.529836
C3	C4	1.390967
C3	C9	1.390022
C4	C5	1.384160
C4	H24	1.082181
C5	C6	1.387485
C5	H25	1.081354
C6	Cl7	1.722479
C6	C8	1.385980
C8	C9	1.386149
C8	H26	1.081278
C9	H27	1.083008
C10	C11	1.399850
C10	C15	1.369696
C11	N12	1.331906
C11	H28	1.083162
N12	C13	1.304641
C13	N14	1.340573
C13	H29	1.083171
N14	C15	1.346901
N14	H35	1.011582
C15	H30	1.081843
C16	C21	1.398202
C16	C17	1.391571
C17	C18	1.386513
C17	H31	1.081648
C18	C19	1.382092
C18	H32	1.081564
C19	C20	1.384966
C19	H33	1.081583
C20	C21	1.383455
C20	H34	1.081282
C21	Cl22	1.739148

Total SCF energy

	Value	Units
Total Energy	-1760.59070451	Eh
Nuclear Repulsion	2008.33408884	Eh
Electronic Energy	-3768.92479335	Eh
One Electron Energy	-6382.33643008	Eh
Two Electron Energy	2613.41163673	Eh
Potential Energy	-3515.50261924	Eh
Kinetic Energy	1754.91191473	Eh
Virial Ratio	2.00323594
Dispersion correction	-0.020174794	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.78784	13.60104	-2.18680
y	-6.97303	3.37954	-3.59349
z	-6.05621	4.53080	-1.52542
μ [Debye]			11.37356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.59070451	Eh
Nuclear Repulsion	2008.33408884	Eh
Zero point vibrational energy	0.2690393	Eh
Dispersion correction	-0.020174794	Eh

Report data

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