fenoxanil_CONF43_water

Title:	fenoxanil_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399951
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_CONF43_water
Cl	1.674891	-2.438449	-1.705218
Cl	4.176646	2.228073	-0.799065
O	0.357082	-1.927242	0.769429
O	-1.816730	0.066513	2.651592
N	-1.926360	-0.425305	0.444149
N	-1.311242	2.851362	0.770297
C	-2.689589	0.742133	0.021355
C	-2.732592	0.741303	-1.534706
C	-4.084385	0.787390	0.647498
C	-3.272438	2.044479	-2.110278
C	-3.529750	-0.439107	-2.080850
C	-1.480888	-0.617029	1.695225
C	-0.515455	-1.788810	1.880770
C	-1.928102	1.933708	0.448661
C	-1.271505	-3.094157	2.023505
C	1.226158	-0.935324	0.487286
C	1.943213	-1.058764	-0.705352
C	1.450428	0.186140	1.278324
C	2.853810	-0.099178	-1.103540
C	2.355623	1.161079	0.884417
C	3.049904	1.014121	-0.300969
H	-1.693001	0.635439	-1.863455
H	-1.540253	-1.001917	-0.291219
H	-4.036343	0.895366	1.727370
H	-4.655274	1.626244	0.253068
H	-4.619521	-0.132734	0.420888
H	-4.319509	2.203678	-1.850727
H	-2.704913	2.917114	-1.786103
H	-3.210519	2.008260	-3.197846
H	-3.432154	-0.461509	-3.166337
H	-3.186429	-1.405340	-1.710165
H	-4.592156	-0.348942	-1.852530
H	0.053072	-1.596103	2.795540
H	-1.829111	-3.337357	1.119216
H	-1.975425	-3.023596	2.851677
H	-0.581725	-3.908894	2.240444
H	0.938638	0.326783	2.220144
H	3.396033	-0.219219	-2.031363
H	2.511512	2.025272	1.515035

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	1.724894
Cl2	C21	1.729545
O3	C13	1.419705
O3	C16	1.348629
O4	C12	1.222562
N5	C7	1.457458
N5	C12	1.341788
N5	H23	1.011101
N6	C14	1.151545
C7	C8	1.556655
C7	C14	1.477262
C7	C9	1.529562
C8	H22	1.095460
C8	C10	1.523478
C8	C11	1.525484
C9	H24	1.086320
C9	H25	1.088653
C9	H26	1.088279
C10	H29	1.089931
C10	H27	1.090444
C10	H28	1.090260
C11	H30	1.090096
C11	H32	1.090397
C11	H31	1.090359
C12	C13	1.529562
C13	H33	1.094149
C13	C15	1.515228
C15	H36	1.089337
C15	H34	1.089867
C15	H35	1.089197
C16	C17	1.397065
C16	C18	1.390582
C17	C19	1.381501
C18	C20	1.387461
C18	H37	1.081080
C19	H38	1.081328
C19	C21	1.386365
C20	H39	1.081115
C20	C21	1.381580

Solvation input


CPCM Dielectric	-0.04013383Eh
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	-1762.90667161	Eh
Nuclear Repulsion	2018.97189450	Eh
Electronic Energy	-3781.87856611	Eh
One Electron Energy	-6429.71087130	Eh
Two Electron Energy	2647.83230519	Eh
Potential Energy	-3520.73853412	Eh
Kinetic Energy	1757.83186251	Eh
Virial Ratio	2.00288697
Dispersion correction	-0.022709349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.15076	39.51810	-1.63266
y	-2.39419	0.20430	-2.18989
z	1.02848	-2.39559	-1.36711
μ [Debye]			7.76402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.90667161	Eh
Final Single Point Energy	-1762.92938095
CPCM Dielectric	-0.04013383	Eh
Nuclear Repulsion	2018.9718945	Eh
Dispersion correction	-0.022709349	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License