triadimefon_CONF7_water

Title:	triadimefon_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466997
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H17ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
triadimefon_CONF7_water
Cl	-5.456986	0.239520	-0.176310
O	0.274208	-0.366188	0.928124
O	3.191575	-0.167734	1.076882
N	1.380194	1.299121	-0.279056
N	1.556980	1.837512	-1.499023
N	1.894246	3.311856	0.067915
C	2.825526	-2.163310	-0.213153
C	2.487451	-0.794996	0.327793
C	1.159874	-0.132513	-0.120104
C	3.308110	-1.933618	-1.656580
C	3.943451	-2.791439	0.612412
C	1.605064	-3.086683	-0.220551
C	-1.072358	-0.214434	0.638285
C	1.595435	2.176400	0.679153
C	-1.766281	-1.248448	0.029680
C	-1.717505	0.956441	1.001922
C	1.865079	3.071411	-1.267109
C	-3.121670	-1.109927	-0.222646
C	-3.074004	1.098663	0.749873
C	-3.763079	0.065555	0.136061
H	0.797314	-0.493982	-1.084703
H	2.542368	-1.478259	-2.286240
H	4.196595	-1.301966	-1.687096
H	3.564310	-2.897474	-2.098574
H	4.849795	-2.186470	0.612844
H	4.197486	-3.763834	0.189162
H	3.638069	-2.951989	1.647410
H	0.815438	-2.737683	-0.886246
H	1.185894	-3.219050	0.777173
H	1.912607	-4.068045	-0.583745
H	1.523229	2.027420	1.743920
H	-1.261448	-2.166326	-0.240651
H	-1.179242	1.756667	1.492875
H	2.070648	3.817280	-2.015520
H	-3.666544	-1.916611	-0.693025
H	-3.580349	2.010915	1.033416
H	2.096805	4.194883	0.524790

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.731231
O2	C9	1.392045
O2	C13	1.385740
O3	C8	1.204318
N4	N5	1.345153
N4	C9	1.457183
N4	C14	1.316857
N5	C17	1.292755
N6	C17	1.356817
N6	H37	1.014644
N6	C14	1.323692
C7	C11	1.525077
C7	C10	1.539197
C7	C12	1.530425
C7	C8	1.509702
C8	C9	1.549825
C9	H21	1.092044
C10	H22	1.090956
C10	H24	1.090878
C10	H23	1.090560
C11	H26	1.090517
C11	H27	1.090988
C11	H25	1.089700
C12	H30	1.090671
C12	H29	1.090265
C12	H28	1.090165
C13	C15	1.386043
C13	C16	1.385422
C14	H31	1.077561
C15	C18	1.385617
C15	H32	1.081867
C16	H33	1.082185
C16	C19	1.387028
C17	H34	1.076428
C18	H35	1.081149
C18	C20	1.386302
C19	C20	1.385244
C19	H36	1.081196

Solvation input


CPCM Dielectric	-0.11991388Eh
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	-1318.55544702	Eh
Nuclear Repulsion	1703.79149466	Eh
Electronic Energy	-3022.34694168	Eh
One Electron Energy	-5165.72538872	Eh
Two Electron Energy	2143.37844704	Eh
Potential Energy	-2632.66950171	Eh
Kinetic Energy	1314.11405469	Eh
Virial Ratio	2.00337976

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	29.39641	-26.29561	3.10080
y	-14.78877	18.59406	3.80529
z	-3.27625	2.82649	-0.44975
μ [Debye]			12.52915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.55544702	Eh
Dispersion correction	-0.01931619	Eh
Final Single Point Energy	-1318.5747632	Eh
CPCM Dielectric	-0.11991388	Eh
Nuclear Repulsion	1703.79149466	Eh

Report data

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