triadimefon_CONF35_water

Title:	triadimefon_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466989
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_CONF35_water
Cl	-5.485089	0.164576	0.605139
O	0.206917	0.251586	-0.784733
O	3.214356	0.107825	-1.167012
N	1.471532	-1.505001	0.039436
N	1.896010	-2.226056	1.083460
N	2.032029	-3.488528	-0.683947
C	2.662797	2.117593	0.037012
C	2.464605	0.693238	-0.430738
C	1.219199	-0.066162	0.098698
C	3.611584	2.843330	-0.912325
C	1.344661	2.888818	0.141333
C	3.306203	2.012843	1.432043
C	-1.105446	0.200451	-0.379943
C	1.588978	-2.289674	-1.023600
C	-2.000063	0.888624	-1.188606
C	-1.550002	-0.490027	0.736395
C	2.216098	-3.419239	0.625469
C	-3.350065	0.879147	-0.887710
C	-2.905455	-0.495872	1.038368
C	-3.795547	0.183398	0.226791
H	0.999057	0.190116	1.140416
H	4.594683	2.375271	-0.952029
H	3.211423	2.887309	-1.926132
H	3.749716	3.868255	-0.566938
H	0.850946	2.987969	-0.825357
H	1.562087	3.893432	0.504945
H	0.641189	2.445417	0.847547
H	2.668314	1.492358	2.148108
H	3.476073	3.019784	1.815259
H	4.267597	1.500065	1.392964
H	1.323539	-1.973662	-2.019323
H	-1.641328	1.433214	-2.052350
H	-0.884309	-1.036788	1.389854
H	2.569825	-4.208814	1.268517
H	-4.044145	1.417987	-1.517866
H	-3.251303	-1.039711	1.906527
H	1.883864	-1.861104	2.033407

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	1.731489
O2	C13	1.374324
O2	C9	1.380626
O3	C8	1.202886
N4	C14	1.326481
N4	N5	1.337942
N4	C9	1.461999
N5	C17	1.317535
N5	H37	1.017712
N6	C17	1.324104
N6	C14	1.322463
C7	C12	1.539823
C7	C10	1.525822
C7	C8	1.512236
C7	C11	1.530736
C8	C9	1.551782
C9	H21	1.095133
C10	H24	1.090341
C10	H23	1.090811
C10	H22	1.089559
C11	H25	1.089989
C11	H27	1.090970
C11	H26	1.090292
C12	H30	1.090297
C12	H29	1.090706
C12	H28	1.091126
C13	C15	1.388473
C13	C16	1.385857
C14	H31	1.077862
C15	H32	1.082277
C15	C18	1.383161
C16	H33	1.081251
C16	C19	1.388695
C17	H34	1.077990
C18	H35	1.081292
C18	C20	1.387312
C19	H36	1.081236
C19	C20	1.382870

Solvation input


CPCM Dielectric	-0.13436393Eh
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	-1318.54332142	Eh
Nuclear Repulsion	1700.89292114	Eh
Electronic Energy	-3019.43624256	Eh
One Electron Energy	-5158.26846723	Eh
Two Electron Energy	2138.83222467	Eh
Potential Energy	-2632.63563214	Eh
Kinetic Energy	1314.09231072	Eh
Virial Ratio	2.00338714

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	27.93221	-24.87592	3.05629
y	16.08974	-17.66842	-1.57868
z	3.70618	-0.76683	2.93935
μ [Debye]			11.50087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.54332142	Eh
Dispersion correction	-0.01922525	Eh
Final Single Point Energy	-1318.56254667	Eh
CPCM Dielectric	-0.13436393	Eh
Nuclear Repulsion	1700.89292114	Eh

Report data

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