triadimenol_RS_CONF32_water

Title:	triadimenol_RS_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433001
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triadimenol_RS_CONF32_water
Cl	-5.415518	-0.578154	0.243082
O	3.071186	0.014850	-1.265851
O	0.388283	-0.443739	-0.545787
N	1.180880	1.642197	0.078487
N	1.341649	2.516343	1.075321
N	1.069418	3.586216	-0.876687
C	2.963672	-1.766999	0.376472
C	2.698113	-0.278449	0.059664
C	1.266787	0.208361	0.315108
C	2.376176	-2.121282	1.743347
C	2.412963	-2.726819	-0.680200
C	4.484926	-1.944017	0.441811
C	1.028992	2.290548	-1.078658
C	-0.949389	-0.417631	-0.296897
C	1.268563	3.663953	0.452395
C	-1.731316	-1.185298	-1.155473
C	-1.549666	0.303560	0.727938
C	-3.102870	-1.237359	-0.991966
C	-2.928180	0.249134	0.891368
C	-3.696383	-0.517195	0.035028
H	3.307461	0.298102	0.768471
H	1.008798	0.058603	1.367059
H	2.686281	-1.415857	2.518086
H	1.284909	-2.155007	1.735767
H	2.718652	-3.110245	2.052670
H	1.325359	-2.732484	-0.724982
H	2.728663	-3.744377	-0.441179
H	2.792875	-2.500899	-1.676782
H	4.737999	-2.981044	0.669614
H	4.927849	-1.319315	1.220868
H	4.965390	-1.690352	-0.503748
H	3.558613	0.843546	-1.279171
H	0.872677	1.803570	-2.027189
H	1.355668	4.599378	0.981785
H	-1.263350	-1.747301	-1.953299
H	-0.985821	0.918865	1.414840
H	-3.700081	-1.839151	-1.662909
H	-3.387512	0.814615	1.690236

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	C20	1.732751
O2	C8	1.407905
O2	H32	0.961509
O3	C9	1.392172
O3	C14	1.360880
N4	C9	1.455766
N4	C13	1.335071
N4	N5	1.335536
N5	C15	1.307818
N6	C15	1.346165
N6	C13	1.311938
C7	C12	1.532912
C7	C10	1.529384
C7	C11	1.530062
C7	C8	1.544885
C8	H21	1.098236
C8	C9	1.533274
C9	H22	1.093429
C10	H24	1.091814
C10	H25	1.091338
C10	H23	1.092708
C11	H27	1.091889
C11	H26	1.088540
C11	H28	1.090206
C12	H31	1.090538
C12	H29	1.091497
C12	H30	1.092412
C13	H33	1.077633
C14	C16	1.392076
C14	C17	1.389509
C15	H34	1.078360
C16	H35	1.082297
C16	C18	1.382246
C17	H36	1.080905
C17	C19	1.389234
C18	H37	1.081193
C18	C20	1.387664
C19	H38	1.081177
C19	C20	1.382286

Solvation input


CPCM Dielectric	-0.02970504Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1319.32084799	Eh
Nuclear Repulsion	1731.33834376	Eh
Electronic Energy	-3050.65919176	Eh
One Electron Energy	-5242.97530927	Eh
Two Electron Energy	2192.31611751	Eh
Potential Energy	-2634.27960618	Eh
Kinetic Energy	1314.95875819	Eh
Virial Ratio	2.00331728
Dispersion correction	-0.020303271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.62295	-33.32598	1.29696
y	-14.06619	13.19816	-0.86803
z	3.65868	-3.01467	0.64401
μ [Debye]			4.29130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32084799	Eh
Final Single Point Energy	-1319.34115126
CPCM Dielectric	-0.02970504	Eh
Nuclear Repulsion	1731.33834376	Eh
Dispersion correction	-0.020303271	Eh

Report data

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