fenoxanil_CONF7_gas

Title:	fenoxanil_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400015
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_CONF7_gas
Cl	1.789335	-2.483762	-1.633087
Cl	3.920757	2.363974	-0.728216
O	0.339972	-2.020817	0.765734
O	-2.154311	-0.290052	2.563315
N	-1.904199	-0.541031	0.327168
N	-1.975635	2.795765	1.085778
C	-2.741622	0.574864	-0.082449
C	-2.524417	0.791603	-1.606795
C	-4.210363	0.298716	0.252628
C	-1.079265	1.148217	-1.953033
C	-3.465496	1.842852	-2.183765
C	-1.624423	-0.828374	1.617861
C	-0.581010	-1.928622	1.834813
C	-2.306874	1.800303	0.616397
C	-1.256881	-3.281143	1.964178
C	1.158548	-0.980094	0.509372
C	1.936017	-1.079302	-0.646785
C	1.256044	0.175472	1.275948
C	2.792165	-0.062825	-1.024944
C	2.104734	1.204715	0.896985
C	2.870108	1.082501	-0.247437
H	-2.772229	-0.172131	-2.069653
H	-1.388230	-1.018581	-0.393856
H	-4.835025	1.164003	0.041857
H	-4.565671	-0.542532	-0.343591
H	-4.321939	0.056279	1.305872
H	-0.807213	2.124710	-1.551442
H	-0.344110	0.432651	-1.584810
H	-0.962299	1.192788	-3.035548
H	-3.253132	1.981137	-3.243659
H	-4.513974	1.562174	-2.101207
H	-3.330390	2.809807	-1.696339
H	-0.066721	-1.692485	2.773270
H	-0.520758	-4.056044	2.173013
H	-1.790078	-3.549301	1.052166
H	-1.970739	-3.257285	2.785609
H	0.664872	0.311778	2.171101
H	3.382799	-0.163040	-1.924373
H	2.153178	2.102610	1.496031

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	1.722445
Cl2	C21	1.725452
O3	C16	1.348663
O3	C13	1.414085
O4	C12	1.210147
N5	H23	1.007052
N5	C12	1.351565
N5	C7	1.454058
N6	C14	1.149340
C7	C9	1.531579
C7	C8	1.554923
C7	C14	1.476175
C8	C11	1.524352
C8	H22	1.097466
C8	C10	1.528240
C9	H24	1.087818
C9	H25	1.090605
C9	H26	1.086530
C10	H27	1.090333
C10	H29	1.089728
C10	H28	1.089989
C11	H32	1.091256
C11	H31	1.088532
C11	H30	1.089769
C12	C13	1.531772
C13	C15	1.517514
C13	H33	1.095881
C15	H34	1.089018
C15	H35	1.089942
C15	H36	1.088536
C16	C18	1.390136
C16	C17	1.396782
C17	C19	1.381745
C18	C20	1.386805
C18	H37	1.081371
C19	H38	1.080678
C19	C21	1.386493
C20	H39	1.080471
C20	C21	1.382185

Total SCF energy

	Value	Units
Total Energy	-1762.89066470	Eh
Nuclear Repulsion	2042.92732589	Eh
Electronic Energy	-3805.81799059	Eh
One Electron Energy	-6477.57443998	Eh
Two Electron Energy	2671.75644939	Eh
Potential Energy	-3520.79548440	Eh
Kinetic Energy	1757.90481970	Eh
Virial Ratio	2.00283624
Dispersion correction	-0.024292367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.03517	34.42830	-0.60687
y	-0.47666	-0.88331	-1.35997
z	-0.65631	-0.38554	-1.04184
μ [Debye]			4.61968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.8906647	Eh
Final Single Point Energy	-1762.91495707
Nuclear Repulsion	2042.92732589	Eh
Dispersion correction	-0.024292367	Eh

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