fenoxanil_CONF25_water

Title:	fenoxanil_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399963
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_CONF25_water
Cl	2.402075	-1.729721	-1.848821
Cl	4.154037	2.532047	0.913086
O	0.478040	-1.976503	0.232596
O	-2.589105	-0.906161	1.653709
N	-1.756406	-0.559449	-0.418667
N	-5.155614	-0.403373	-0.407284
C	-2.711689	0.452958	-0.840737
C	-2.493241	1.799444	-0.093544
C	-2.590259	0.592245	-2.360218
C	-3.566669	2.831725	-0.419811
C	-1.107220	2.368698	-0.371304
C	-1.751245	-1.133120	0.791137
C	-0.668415	-2.181246	1.040027
C	-4.072365	-0.045092	-0.562830
C	-1.207274	-3.561075	0.712072
C	1.280028	-0.918074	0.464306
C	2.280354	-0.683649	-0.482582
C	1.184344	-0.057941	1.551821
C	3.167139	0.367731	-0.351237
C	2.065675	1.004715	1.692064
C	3.050262	1.209689	0.743693
H	-2.562382	1.578296	0.973749
H	-1.049263	-0.817280	-1.092840
H	-2.786528	-0.360251	-2.850939
H	-3.296315	1.324008	-2.744832
H	-1.583395	0.912314	-2.626213
H	-3.527609	3.149306	-1.462667
H	-4.575723	2.472242	-0.213505
H	-3.412349	3.718833	0.194722
H	-1.011171	2.727432	-1.396867
H	-0.930306	3.220177	0.286559
H	-0.310224	1.648107	-0.185484
H	-0.410564	-2.141343	2.102308
H	-2.091921	-3.764419	1.313199
H	-0.462979	-4.321065	0.946381
H	-1.478758	-3.645692	-0.339972
H	0.426657	-0.189495	2.311979
H	3.932989	0.526636	-1.097983
H	1.969282	1.663259	2.543897

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	1.725019
Cl2	C21	1.730793
O3	C16	1.348016
O3	C13	1.417118
O4	C12	1.223744
N5	C7	1.454537
N5	C12	1.338936
N5	H23	1.010464
N6	C14	1.151516
C7	C9	1.530676
C7	C8	1.555327
C7	C14	1.475373
C8	C11	1.523895
C8	C10	1.524566
C8	H22	1.092154
C9	H26	1.089483
C9	H25	1.087161
C9	H24	1.089301
C10	H29	1.090150
C10	H28	1.090862
C10	H27	1.090840
C11	H31	1.090458
C11	H30	1.090731
C11	H32	1.090405
C12	C13	1.527428
C13	H33	1.093856
C13	C15	1.517185
C15	H36	1.089798
C15	H34	1.088716
C15	H35	1.089248
C16	C18	1.389846
C16	C17	1.397213
C17	C19	1.381680
C18	C20	1.387678
C18	H37	1.081312
C19	H38	1.081391
C19	C21	1.386155
C20	C21	1.382329
C20	H39	1.081014

Solvation input


CPCM Dielectric	-0.04206675Eh
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	-1762.90858822	Eh
Nuclear Repulsion	2013.28404511	Eh
Electronic Energy	-3776.19263333	Eh
One Electron Energy	-6417.41678567	Eh
Two Electron Energy	2641.22415234	Eh
Potential Energy	-3520.74025270	Eh
Kinetic Energy	1757.83166448	Eh
Virial Ratio	2.00288817
Dispersion correction	-0.023368664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.28315	32.20682	1.92366
y	6.04873	-5.49293	0.55581
z	-1.86324	0.82331	-1.03992
μ [Debye]			5.73503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.90858822	Eh
Final Single Point Energy	-1762.93195688
CPCM Dielectric	-0.04206675	Eh
Nuclear Repulsion	2013.28404511	Eh
Dispersion correction	-0.023368664	Eh

Report data

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