triadimenol_RS_CONF13_water

Title:	triadimenol_RS_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205684
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_RS_CONF13_water
Cl	-5.684147	-0.100615	0.067420
O	1.977672	-2.335709	-0.892634
O	0.067315	-0.508520	-0.976450
N	1.216078	1.069069	0.279587
N	1.148009	1.553055	1.525026
N	1.546361	3.203435	0.060358
C	3.602489	-0.932272	0.304227
C	2.327105	-1.007996	-0.574108
C	1.059880	-0.342749	-0.000176
C	4.188355	0.484077	0.338518
C	3.340491	-1.408570	1.734738
C	4.657711	-1.841195	-0.339426
C	1.455408	2.063577	-0.580172
C	-1.247057	-0.387232	-0.649701
C	1.357891	2.830950	1.341896
C	-1.725513	-0.030155	0.605018
C	-2.143911	-0.651776	-1.682523
C	-3.095201	0.055455	0.821485
C	-3.506107	-0.566247	-1.465758
C	-3.976746	-0.211629	-0.209146
H	2.555854	-0.523390	-1.530506
H	0.780489	-0.817379	0.945866
H	5.201647	0.445814	0.741965
H	4.255738	0.919836	-0.660503
H	3.634039	1.169304	0.977234
H	2.673731	-0.740133	2.281306
H	4.278048	-1.448683	2.291432
H	2.912650	-2.413742	1.774113
H	4.382322	-2.894764	-0.315585
H	5.602292	-1.741958	0.197949
H	4.843171	-1.565865	-1.380570
H	1.924096	-2.852678	-0.080267
H	1.547623	1.924427	-1.645494
H	1.364397	3.525585	2.166715
H	-1.069295	0.194916	1.433451
H	-1.771136	-0.931271	-2.659258
H	-3.457709	0.336447	1.800571
H	-4.191880	-0.778926	-2.274289

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	1.733214
O2	C8	1.409391
O2	H32	0.964400
O3	C9	1.402061
O3	C14	1.359798
N4	C9	1.447721
N4	N5	1.337907
N4	C13	1.336230
N5	C15	1.307900
N6	C15	1.347815
N6	C13	1.310659
C7	C8	1.550423
C7	C12	1.534250
C7	C10	1.533121
C7	C11	1.530315
C8	C9	1.542015
C8	H21	1.096297
C9	H22	1.094682
C10	H24	1.092002
C10	H23	1.091327
C10	H25	1.088467
C11	H28	1.093146
C11	H27	1.091114
C11	H26	1.090923
C12	H31	1.092787
C12	H30	1.091262
C12	H29	1.089227
C13	H33	1.078322
C14	C17	1.393216
C14	C16	1.389512
C15	H34	1.078372
C16	C18	1.389328
C16	H35	1.080546
C17	C19	1.381984
C17	H36	1.082169
C18	C20	1.382265
C18	H37	1.081193
C19	C20	1.387922
C19	H38	1.081314

Solvation input


CPCM Dielectric	-0.03226549Eh
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	-1319.31867314	Eh
Nuclear Repulsion	1726.83023303	Eh
Electronic Energy	-3046.14890617	Eh
One Electron Energy	-5233.91603147	Eh
Two Electron Energy	2187.76712530	Eh
Potential Energy	-2634.24983605	Eh
Kinetic Energy	1314.93116290	Eh
Virial Ratio	2.00333668
Dispersion correction	-0.020508290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.09537	-39.73874	1.35664
y	-7.60826	6.58767	-1.02059
z	3.78721	-3.38241	0.40480
μ [Debye]			4.43609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.31867314	Eh
Final Single Point Energy	-1319.33918143
CPCM Dielectric	-0.03226549	Eh
Nuclear Repulsion	1726.83023303	Eh
Dispersion correction	-0.020508290	Eh

Report data

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