fenoxanil_CONF38_water

Title:	fenoxanil_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399953
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_CONF38_water
Cl	0.975027	-2.054753	-1.900796
Cl	3.866646	2.335950	-0.803444
O	0.437556	-2.096326	0.915667
O	-1.505278	0.121300	2.706996
N	-1.791344	-0.513901	0.550862
N	-0.614693	2.638392	0.513104
C	-2.351089	0.725305	0.027559
C	-2.457577	0.569981	-1.517944
C	-3.686168	1.090804	0.676379
C	-2.785077	1.878630	-2.223895
C	-3.469269	-0.503060	-1.910027
C	-1.308863	-0.667576	1.795688
C	-0.467438	-1.928929	2.004766
C	-1.377551	1.799791	0.310678
C	-1.323195	-3.175872	2.077673
C	1.240417	-1.056812	0.588551
C	1.588766	-0.919985	-0.755865
C	1.729279	-0.124219	1.495860
C	2.401632	0.110212	-1.191723
C	2.538967	0.918370	1.072397
C	2.865944	1.031009	-0.266698
H	-1.466366	0.247552	-1.856225
H	-1.530651	-1.203265	-0.141094
H	-3.573276	1.297429	1.736955
H	-4.109450	1.977470	0.207484
H	-4.389876	0.268720	0.561402
H	-2.779238	1.713925	-3.301311
H	-3.775255	2.250346	-1.958531
H	-2.058847	2.664434	-2.015917
H	-3.412711	-0.670134	-2.985614
H	-3.291293	-1.465071	-1.428471
H	-4.490614	-0.197054	-1.681992
H	0.073996	-1.806854	2.946546
H	-2.043867	-3.079332	2.888747
H	-0.703616	-4.047643	2.284612
H	-1.870087	-3.348325	1.150814
H	1.497072	-0.196447	2.549517
H	2.653393	0.196530	-2.239683
H	2.905953	1.634141	1.794526

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	1.724889
Cl2	C21	1.729847
O3	C16	1.353580
O3	C13	1.425894
O4	C12	1.221223
N5	H23	1.010934
N5	C7	1.456980
N5	C12	1.343873
N6	C14	1.151599
C7	C8	1.556934
C7	C9	1.528723
C7	C14	1.477313
C8	H22	1.095853
C8	C10	1.522559
C8	C11	1.525997
C9	H26	1.088231
C9	H24	1.086398
C9	H25	1.088672
C10	H27	1.089948
C10	H28	1.090433
C10	H29	1.090024
C11	H30	1.089954
C11	H32	1.090314
C11	H31	1.090430
C12	C13	1.530595
C13	H33	1.093162
C13	C15	1.514101
C15	H35	1.089351
C15	H34	1.089279
C15	H36	1.089908
C16	C17	1.395537
C16	C18	1.389937
C17	C19	1.382761
C18	H37	1.081356
C18	C20	1.386329
C19	C21	1.385325
C19	H38	1.081228
C20	H39	1.080961
C20	C21	1.383032

Solvation input


CPCM Dielectric	-0.04032152Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1762.90427897	Eh
Nuclear Repulsion	2068.96387987	Eh
Electronic Energy	-3831.86815884	Eh
One Electron Energy	-6530.17901175	Eh
Two Electron Energy	2698.31085291	Eh
Potential Energy	-3520.73922796	Eh
Kinetic Energy	1757.83494899	Eh
Virial Ratio	2.00288385
Dispersion correction	-0.024791544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.14380	35.32574	-1.81807
y	-3.98224	1.71637	-2.26587
z	2.21874	-3.25794	-1.03920
μ [Debye]			7.84238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.90427897	Eh
Final Single Point Energy	-1762.92907051
CPCM Dielectric	-0.04032152	Eh
Nuclear Repulsion	2068.96387987	Eh
Dispersion correction	-0.024791544	Eh

Report data

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