fenoxanil_CONF23_gas

Title:	fenoxanil_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400037
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18Cl2N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fenoxanil_CONF23_gas
Cl	1.776464	-2.209721	-1.661901
Cl	3.917104	2.563446	-0.446152
O	0.342711	-1.912117	0.774979
O	-2.187702	-0.220289	2.535905
N	-1.919660	-0.465262	0.298447
N	-1.561131	2.833640	1.023335
C	-2.650536	0.724497	-0.103907
C	-2.495397	0.919240	-1.638405
C	-4.125471	0.657101	0.306567
C	-3.205847	-0.168221	-2.439910
C	-1.037303	1.041766	-2.081255
C	-1.652643	-0.757483	1.593520
C	-0.616793	-1.863994	1.813142
C	-2.039522	1.901813	0.549934
C	-1.289773	-3.222455	1.872617
C	1.150974	-0.849603	0.576998
C	1.930044	-0.875185	-0.581804
C	1.238694	0.260913	1.408073
C	2.785816	0.162607	-0.895271
C	2.085520	1.313704	1.094106
C	2.860481	1.258245	-0.048893
H	-2.987906	1.871974	-1.854489
H	-1.352352	-0.908693	-0.405998
H	-4.675495	1.491521	-0.129115
H	-4.566637	-0.273707	-0.044478
H	-4.233118	0.699889	1.386305
H	-3.062413	0.011203	-3.505393
H	-2.810136	-1.163613	-2.228796
H	-4.279113	-0.190343	-2.259040
H	-0.473368	1.754972	-1.480345
H	-0.504135	0.088411	-2.055160
H	-0.999365	1.383797	-3.115239
H	-0.139189	-1.657886	2.777456
H	-1.784405	-3.464503	0.932208
H	-2.036858	-3.225632	2.664600
H	-0.559568	-4.000787	2.089018
H	0.640365	0.345310	2.304769
H	3.378627	0.118414	-1.797755
H	2.124955	2.176821	1.742706

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	C17	1.723712
Cl2	C21	1.725635
O3	C16	1.349601
O3	C13	1.414477
O4	C12	1.209527
N5	C12	1.354218
N5	H23	1.007329
N5	C7	1.453133
N6	C14	1.149464
C7	C14	1.478824
C7	C9	1.532470
C7	C8	1.554567
C8	C10	1.526342
C8	H22	1.094056
C8	C11	1.528780
C9	H26	1.085934
C9	H24	1.090230
C9	H25	1.088239
C10	H27	1.089963
C10	H28	1.091770
C10	H29	1.088624
C11	H30	1.089852
C11	H32	1.089746
C11	H31	1.092627
C12	C13	1.531530
C13	C15	1.517187
C13	H33	1.095668
C15	H36	1.088958
C15	H34	1.089778
C15	H35	1.088753
C16	C17	1.396577
C16	C18	1.389830
C17	C19	1.381166
C18	C20	1.387104
C18	H37	1.081288
C19	C21	1.386490
C19	H38	1.080674
C20	C21	1.382059
C20	H39	1.080374

Total SCF energy

	Value	Units
Total Energy	-1762.88982371	Eh
Nuclear Repulsion	2059.56875452	Eh
Electronic Energy	-3822.45857822	Eh
One Electron Energy	-6510.92485702	Eh
Two Electron Energy	2688.46627880	Eh
Potential Energy	-3520.79094107	Eh
Kinetic Energy	1757.90111736	Eh
Virial Ratio	2.00283788
Dispersion correction	-0.025039478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.69960	33.93694	-0.76266
y	-5.67810	4.34909	-1.32901
z	-2.16820	1.14210	-1.02609
μ [Debye]			4.68738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.88982371	Eh
Final Single Point Energy	-1762.91486318
Nuclear Repulsion	2059.56875452	Eh
Dispersion correction	-0.025039478	Eh

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