triadimenol_RR_CONF45_water

Title:	triadimenol_RR_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205723
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF45_water
Cl	-5.373887	-0.520330	0.714544
O	3.516938	0.824644	0.314584
O	0.383443	-0.683321	-0.353229
N	1.106134	1.499543	-0.665923
N	1.077085	1.506385	-2.000969
N	0.959171	3.598272	-1.195044
C	3.060357	-1.568772	0.637571
C	2.720547	-0.257618	-0.117458
C	1.294298	0.272322	0.081898
C	2.600821	-1.519828	2.094748
C	2.454388	-2.789450	-0.062155
C	4.584762	-1.741088	0.602704
C	1.044019	2.748280	-0.202907
C	-0.939072	-0.565944	-0.059899
C	0.981801	2.781997	-2.267247
C	-1.763763	-1.518077	-0.653372
C	-1.486914	0.399870	0.775209
C	-3.125097	-1.508925	-0.415262
C	-2.855801	0.408892	1.012617
C	-3.666546	-0.540180	0.418677
H	2.868705	-0.439764	-1.191130
H	1.153573	0.533010	1.136971
H	2.976759	-0.634859	2.611553
H	1.512895	-1.531516	2.190631
H	2.971835	-2.391930	2.636051
H	2.722978	-2.816756	-1.120780
H	1.370329	-2.833337	0.007986
H	2.842820	-3.702182	0.392428
H	4.974663	-1.711669	-0.418728
H	4.856613	-2.711791	1.021150
H	5.109534	-0.985894	1.189346
H	4.385531	0.745586	-0.090072
H	1.065082	2.991220	0.848057
H	0.922076	3.141526	-3.282397
H	-1.334771	-2.269650	-1.303858
H	-0.888055	1.156664	1.261498
H	-3.755366	-2.254265	-0.880432
H	-3.274520	1.164491	1.663134

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	1.732901
O2	C8	1.411450
O2	H32	0.961483
O3	C9	1.390052
O3	C14	1.359730
N4	C9	1.449384
N4	N5	1.335380
N4	C13	1.333261
N5	C15	1.306587
N6	C15	1.347752
N6	C13	1.309206
C7	C8	1.550698
C7	C12	1.534509
C7	C11	1.531950
C7	C10	1.528703
C8	C9	1.534524
C8	H21	1.099045
C9	H22	1.095874
C10	H24	1.092206
C10	H23	1.091598
C10	H25	1.091431
C11	H26	1.092508
C11	H28	1.091148
C11	H27	1.087212
C12	H29	1.093715
C12	H30	1.091451
C12	H31	1.090804
C13	H33	1.078883
C14	C16	1.392438
C14	C17	1.389364
C15	H34	1.078591
C16	C18	1.382031
C16	H35	1.082602
C17	C19	1.389351
C17	H36	1.080669
C18	C20	1.388196
C18	H37	1.081274
C19	C20	1.382320
C19	H38	1.081401

Solvation input


CPCM Dielectric	-0.03273765Eh
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	-1319.31990555	Eh
Nuclear Repulsion	1728.50224703	Eh
Electronic Energy	-3047.82215259	Eh
One Electron Energy	-5237.71238173	Eh
Two Electron Energy	2189.89022914	Eh
Potential Energy	-2634.27521352	Eh
Kinetic Energy	1314.95530797	Eh
Virial Ratio	2.00331920
Dispersion correction	-0.020036503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.59307	-34.03766	1.55541
y	-12.74649	11.57054	-1.17595
z	5.30405	-4.36315	0.94090
μ [Debye]			5.50312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.31990555	Eh
Final Single Point Energy	-1319.33994205
CPCM Dielectric	-0.03273765	Eh
Nuclear Repulsion	1728.50224703	Eh
Dispersion correction	-0.020036503	Eh

Report data

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