fenoxanil_CONF6_gas

Title:	fenoxanil_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400019
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_CONF6_gas
Cl	1.717843	-2.488628	-1.657991
Cl	3.882300	2.353197	-0.805127
O	0.328291	-2.024092	0.776269
O	-2.081759	-0.241628	2.618431
N	-1.934754	-0.558646	0.379029
N	-1.688128	2.770650	1.029483
C	-2.716063	0.598977	-0.027330
C	-2.587977	0.742736	-1.570242
C	-4.176530	0.449921	0.409024
C	-1.144170	0.936660	-2.034069
C	-3.458076	1.869411	-2.117692
C	-1.603262	-0.814112	1.665777
C	-0.569267	-1.926270	1.864634
C	-2.140045	1.806863	0.596212
C	-1.251887	-3.273257	2.010761
C	1.140841	-0.983165	0.498592
C	1.893025	-1.085555	-0.673679
C	1.254505	0.175180	1.258476
C	2.742221	-0.071645	-1.072910
C	2.094995	1.203076	0.857901
C	2.837876	1.075668	-0.300341
H	-2.964170	-0.203867	-1.978027
H	-1.445365	-1.058698	-0.344735
H	-4.631566	-0.380704	-0.131248
H	-4.239175	0.253283	1.475385
H	-4.745770	1.353843	0.203296
H	-0.717713	1.858311	-1.636758
H	-0.473306	0.124007	-1.755752
H	-1.115189	1.002721	-3.121338
H	-3.187150	2.832206	-1.681030
H	-3.316664	1.950155	-3.195155
H	-4.520094	1.703926	-1.946138
H	-0.033668	-1.691714	2.791394
H	-0.518774	-4.053350	2.210378
H	-1.803788	-3.541092	1.109914
H	-1.951046	-3.240270	2.844660
H	0.682467	0.316518	2.165078
H	3.313466	-0.175076	-1.984428
H	2.154736	2.103526	1.452012

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	1.722839
Cl2	C21	1.725604
O3	C16	1.349397
O3	C13	1.414114
O4	C12	1.210061
N5	H23	1.006672
N5	C12	1.353097
N5	C7	1.454532
N6	C14	1.149277
C7	C9	1.531531
C7	C8	1.554879
C7	C14	1.476343
C8	C11	1.525179
C8	H22	1.097209
C8	C10	1.528830
C9	H26	1.087857
C9	H24	1.090362
C9	H25	1.086148
C10	H28	1.089919
C10	H27	1.090487
C10	H29	1.089660
C11	H31	1.089699
C11	H32	1.088438
C11	H30	1.091352
C12	C13	1.531530
C13	C15	1.517135
C13	H33	1.095795
C15	H34	1.088966
C15	H35	1.089888
C15	H36	1.088714
C16	C17	1.396597
C16	C18	1.390002
C17	C19	1.381497
C18	C20	1.386886
C18	H37	1.081264
C19	H38	1.080687
C19	C21	1.386485
C20	C21	1.381893
C20	H39	1.080438

Total SCF energy

	Value	Units
Total Energy	-1762.89046089	Eh
Nuclear Repulsion	2049.03257179	Eh
Electronic Energy	-3811.92303268	Eh
One Electron Energy	-6489.86056279	Eh
Two Electron Energy	2677.93753011	Eh
Potential Energy	-3520.79743556	Eh
Kinetic Energy	1757.90697468	Eh
Virial Ratio	2.00283490
Dispersion correction	-0.024568051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.15125	34.37165	-0.77961
y	-0.52714	-0.80815	-1.33529
z	0.07822	-1.04993	-0.97170
μ [Debye]			4.64183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.89046089	Eh
Final Single Point Energy	-1762.91502894
Nuclear Repulsion	2049.03257179	Eh
Dispersion correction	-0.024568051	Eh

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