fenarimol_CONF7_gas

Title:	fenarimol_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212669
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
fenarimol_CONF7_gas
Cl	3.296765	0.689672	1.362537
Cl	-5.376220	-0.566823	-1.242235
O	0.313172	0.503569	2.082661
N	1.389309	-3.316848	1.292382
N	2.224855	-2.643337	-0.810632
C	0.294590	0.234412	0.702012
C	-1.145219	0.056919	0.205260
C	1.033205	1.361937	-0.024859
C	0.973850	-1.110711	0.510670
C	-1.405184	-0.343811	-1.104501
C	-2.223069	0.239191	1.059274
C	2.381828	1.632226	0.241378
C	0.379372	2.220935	-0.904834
C	0.854359	-2.118415	1.459828
C	1.689979	-1.446301	-0.627582
C	-2.697371	-0.531004	-1.557508
C	-3.527252	0.050517	0.620766
C	3.046289	2.676449	-0.383778
C	1.031897	3.274949	-1.525520
C	-3.759242	-0.329687	-0.687299
C	2.372992	3.497854	-1.271967
C	2.047842	-3.519707	0.162745
H	-0.589277	-0.513646	-1.795753
H	-2.062650	0.511872	2.092413
H	-0.669923	2.069183	-1.112834
H	0.124329	1.436870	2.217882
H	0.310923	-1.955767	2.382909
H	1.854184	-0.721587	-1.420246
H	-2.878872	-0.839452	-2.577559
H	-4.354999	0.193046	1.301463
H	4.091450	2.845233	-0.164786
H	0.486667	3.916960	-2.203682
H	2.898710	4.310951	-1.754007
H	2.484651	-4.501921	0.021744

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C12	1.726996
Cl2	C20	1.725922
O3	C6	1.406763
O3	H26	0.961768
N4	C22	1.323215
N4	C14	1.323046
N5	C15	1.323818
N5	C22	1.321673
C6	C7	1.533400
C6	C8	1.531407
C6	C9	1.519000
C7	C10	1.394145
C7	C11	1.387200
C8	C12	1.400972
C8	C13	1.392742
C9	C14	1.389477
C9	C15	1.386030
C10	C16	1.382029
C10	H23	1.082764
C11	C17	1.388805
C11	H24	1.080493
C12	C18	1.386625
C13	C19	1.386357
C13	H25	1.080422
C14	H27	1.083446
C15	H28	1.086504
C16	C20	1.387574
C16	H29	1.081012
C17	C20	1.381813
C17	H30	1.081123
C18	C21	1.384527
C18	H31	1.081114
C19	C21	1.382936
C19	H32	1.081368
C21	H33	1.081605
C22	H34	1.084171

Total SCF energy

	Value	Units
Total Energy	-1760.21786313	Eh
Nuclear Repulsion	2003.51296283	Eh
Electronic Energy	-3763.73082596	Eh
One Electron Energy	-6393.76057663	Eh
Two Electron Energy	2630.02975067	Eh
Potential Energy	-3515.60646694	Eh
Kinetic Energy	1755.38860381	Eh
Virial Ratio	2.00275111
Dispersion correction	-0.019810438	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.41063	-4.59323	-0.18260
y	5.98966	-4.19105	1.79861
z	-3.05164	2.70852	-0.34312
μ [Debye]			4.67724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.21786313	Eh
Final Single Point Energy	-1760.23767357
Nuclear Repulsion	2003.51296283	Eh
Dispersion correction	-0.019810438	Eh

Report data

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