fenoxanil_CONF81_gas

Title:	fenoxanil_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400013
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_CONF81_gas
Cl	0.981377	-0.974886	-2.002166
Cl	5.906467	0.244175	-0.233171
O	0.223036	-0.746719	0.733124
O	-2.698299	0.218499	2.443853
N	-2.205316	-0.043857	0.245735
N	-3.990946	2.835698	0.411656
C	-3.490946	0.358555	-0.300458
C	-3.350102	0.355278	-1.851129
C	-4.625314	-0.548741	0.185663
C	-4.545099	0.983556	-2.558575
C	-3.093977	-1.046349	-2.401922
C	-1.912931	-0.046697	1.562023
C	-0.468730	-0.406459	1.922869
C	-3.770379	1.744923	0.125046
C	-0.439721	-1.543726	2.929873
C	1.533583	-0.497120	0.593306
C	2.048293	-0.588264	-0.702397
C	2.402023	-0.162370	1.624592
C	3.386346	-0.365431	-0.962014
C	3.745664	0.069448	1.372986
C	4.234208	-0.035676	0.084185
H	-2.474926	0.977468	-2.073852
H	-1.451242	-0.200766	-0.403917
H	-5.563921	-0.285749	-0.299706
H	-4.391405	-1.586876	-0.043799
H	-4.763532	-0.457124	1.258723
H	-4.357620	1.014407	-3.631828
H	-5.457284	0.404527	-2.410072
H	-4.734338	2.004866	-2.231230
H	-2.255079	-1.556178	-1.927459
H	-3.971784	-1.684182	-2.297907
H	-2.868900	-0.982277	-3.466473
H	-0.038584	0.502053	2.362516
H	-0.891606	-2.442082	2.510060
H	-0.997512	-1.263782	3.820535
H	0.579958	-1.787715	3.226448
H	2.047764	-0.084516	2.642938
H	3.760235	-0.440623	-1.973180
H	4.406803	0.326622	2.188160

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	1.725452
Cl2	C21	1.724958
O3	C13	1.417678
O3	C16	1.341411
O4	C12	1.210271
N5	C12	1.348374
N5	C7	1.453653
N5	H23	1.007619
N6	C14	1.149167
C7	C8	1.557058
C7	C14	1.476873
C7	C9	1.531761
C8	H22	1.096658
C8	C10	1.524215
C8	C11	1.527590
C9	H24	1.088913
C9	H25	1.088619
C9	H26	1.085797
C10	H27	1.089941
C10	H29	1.089055
C10	H28	1.090600
C11	H32	1.089970
C11	H31	1.090044
C11	H30	1.090317
C12	C13	1.531455
C13	H33	1.097137
C13	C15	1.519301
C15	H36	1.089602
C15	H35	1.087556
C15	H34	1.089719
C16	C17	1.397169
C16	C18	1.389171
C17	C19	1.381102
C18	C20	1.386512
C18	H37	1.081013
C19	C21	1.386413
C19	H38	1.080696
C20	H39	1.080626
C20	C21	1.382293

Total SCF energy

	Value	Units
Total Energy	-1762.89030115	Eh
Nuclear Repulsion	1952.01739192	Eh
Electronic Energy	-3714.90769307	Eh
One Electron Energy	-6295.49027124	Eh
Two Electron Energy	2580.58257817	Eh
Potential Energy	-3520.79024229	Eh
Kinetic Energy	1757.89994114	Eh
Virial Ratio	2.00283882
Dispersion correction	-0.021158326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.97380	40.63651	0.66271
y	-5.06538	3.56065	-1.50473
z	0.57809	-1.21470	-0.63661
μ [Debye]			4.48154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.89030115	Eh
Final Single Point Energy	-1762.91145947
Nuclear Repulsion	1952.01739192	Eh
Dispersion correction	-0.021158326	Eh

Report data

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