triadimenol_RR_CONF6_water

Title:	triadimenol_RR_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205718
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF6_water
Cl	-5.598801	-0.309432	0.547521
O	2.821745	-0.490539	-1.679691
O	0.097715	-0.876861	-0.704482
N	1.120766	1.140722	-0.181343
N	1.175112	2.015018	0.831180
N	0.932291	3.090341	-1.120171
C	3.573179	-1.027888	0.613601
C	2.429282	-0.987108	-0.422508
C	1.131410	-0.293036	0.044888
C	4.737318	-1.806382	-0.008283
C	4.068891	0.358293	1.026736
C	3.101772	-1.787252	1.855695
C	0.966477	1.798371	-1.336430
C	-1.202555	-0.677817	-0.352388
C	1.068697	3.164283	0.218822
C	-1.624989	0.055734	0.749228
C	-2.141556	-1.287854	-1.180261
C	-2.982861	0.166899	1.022111
C	-3.491693	-1.177708	-0.906218
C	-3.906959	-0.448553	0.198898
H	2.140469	-2.029720	-0.589463
H	0.978830	-0.437168	1.116628
H	5.189363	-1.281480	-0.850396
H	5.521862	-1.958506	0.734779
H	4.421236	-2.791735	-0.358529
H	4.940187	0.255650	1.675683
H	3.320576	0.923488	1.580936
H	4.388865	0.969395	0.178346
H	2.331497	-1.255301	2.416177
H	3.937686	-1.939489	2.539993
H	2.706328	-2.772216	1.598431
H	3.375465	0.289428	-1.562024
H	0.865922	1.317910	-2.295330
H	1.084037	4.096088	0.761461
H	-0.935504	0.550685	1.418043
H	-1.811980	-1.857536	-2.039287
H	-3.302877	0.738917	1.881977
H	-4.211018	-1.659352	-1.553953

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	1.732981
O2	C8	1.407522
O2	H32	0.963743
O3	C9	1.403899
O3	C14	1.361723
N4	C9	1.451536
N4	N5	1.338861
N4	C13	1.338108
N5	C15	1.306567
N6	C15	1.347953
N6	C13	1.310390
C7	C8	1.543919
C7	C10	1.532322
C7	C12	1.530247
C7	C11	1.529022
C8	C9	1.544237
C8	H21	1.094681
C9	H22	1.092099
C10	H25	1.092475
C10	H24	1.091234
C10	H23	1.090422
C11	H28	1.093432
C11	H26	1.091249
C11	H27	1.089293
C12	H31	1.092115
C12	H29	1.091071
C12	H30	1.090959
C13	H33	1.077239
C14	C17	1.392567
C14	C16	1.389282
C15	H34	1.078403
C16	C18	1.389474
C16	H35	1.080592
C17	C19	1.382064
C17	H36	1.082166
C18	C20	1.382179
C18	H37	1.081196
C19	C20	1.387586
C19	H38	1.081189

Solvation input


CPCM Dielectric	-0.02874523Eh
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	-1319.31849799	Eh
Nuclear Repulsion	1727.54292035	Eh
Electronic Energy	-3046.86141834	Eh
One Electron Energy	-5235.35004293	Eh
Two Electron Energy	2188.48862458	Eh
Potential Energy	-2634.26151881	Eh
Kinetic Energy	1314.94302082	Eh
Virial Ratio	2.00332750
Dispersion correction	-0.020313661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.49187	-38.98948	1.50239
y	-7.77453	6.74660	-1.02793
z	5.48578	-4.74092	0.74487
μ [Debye]			4.99942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.31849799	Eh
CPCM Dielectric	-0.02874523	Eh
Nuclear Repulsion	1727.54292035	Eh
Dispersion correction	-0.020313661	Eh

Report data

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