triadimenol_RR_CONF8_water

Title:	triadimenol_RR_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466024
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H19ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
triadimenol_RR_CONF8_water
Cl	5.455639	0.564099	0.629212
O	-3.612328	-0.415705	-0.292639
O	-0.219236	0.378204	-0.816582
N	-1.283758	-1.585710	-0.184748
N	-1.540821	-2.397634	0.852717
N	-1.481400	-3.511267	-1.015806
C	-2.852248	1.857539	0.265243
C	-2.563897	0.509771	-0.435062
C	-1.218761	-0.130156	-0.001344
C	-1.662797	2.810363	0.130484
C	-4.061070	2.494403	-0.425025
C	-3.166924	1.669857	1.751834
C	-1.256419	-2.241742	-1.321803
C	1.084366	0.373096	-0.405912
C	-1.655435	-3.574420	0.326607
C	1.936336	1.196258	-1.133897
C	1.577940	-0.389409	0.643452
C	3.281278	1.257029	-0.818894
C	2.928741	-0.324807	0.960709
C	3.771098	0.493043	0.230545
H	-2.476440	0.694266	-1.511537
H	-1.016785	0.017190	1.063337
H	-1.943696	3.791139	0.517991
H	-0.791411	2.485491	0.701508
H	-1.361156	2.945337	-0.909614
H	-3.864709	2.671539	-1.484593
H	-4.289706	3.457853	0.033652
H	-4.955556	1.875737	-0.347754
H	-4.076756	1.091291	1.927217
H	-3.331370	2.644614	2.213421
H	-2.353676	1.191762	2.301096
H	-3.857864	-0.487291	0.637255
H	-1.084151	-1.843041	-2.308735
H	-1.851798	-4.485668	0.865606
H	1.545406	1.792389	-1.948342
H	0.952118	-1.045362	1.232546
H	3.936923	1.901745	-1.387945
H	3.308927	-0.922828	1.777419
H	-1.510139	-4.285204	-1.670926

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	1.732531
O2	C8	1.405702
O2	H32	0.964425
O3	C14	1.366768
O3	C9	1.386396
N4	C9	1.468502
N4	C13	1.313019
N4	N5	1.342250
N5	C15	1.294123
N6	C13	1.325121
N6	C15	1.355120
N6	H39	1.014390
C7	C10	1.529976
C7	C12	1.531078
C7	C11	1.530789
C7	C8	1.545979
C8	H21	1.095667
C8	C9	1.551454
C9	H22	1.093641
C10	H23	1.091324
C10	H24	1.091295
C10	H25	1.091334
C11	H26	1.092071
C11	H27	1.091281
C11	H28	1.090332
C12	H31	1.091621
C12	H30	1.090989
C12	H29	1.092379
C13	H33	1.078273
C14	C16	1.390471
C14	C17	1.387874
C15	H34	1.076778
C16	C18	1.382675
C16	H35	1.082367
C17	C19	1.389060
C17	H36	1.081184
C18	C20	1.387415
C18	H37	1.081364
C19	H38	1.081289
C19	C20	1.382600

Solvation input


CPCM Dielectric	-0.12054495Eh
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	-1319.77311947	Eh
Nuclear Repulsion	1744.36336213	Eh
Electronic Energy	-3064.13648160	Eh
One Electron Energy	-5248.50110898	Eh
Two Electron Energy	2184.36462737	Eh
Potential Energy	-2635.01632977	Eh
Kinetic Energy	1315.24321029	Eh
Virial Ratio	2.00344416

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-34.41971	31.15296	-3.26675
y	11.85255	-16.44900	-4.59646
z	0.81126	-2.21803	-1.40678
μ [Debye]			14.77265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.77311947	Eh
Dispersion correction	-0.02079357	Eh
Final Single Point Energy	-1319.79391305	Eh
CPCM Dielectric	-0.12054495	Eh
Nuclear Repulsion	1744.36336213	Eh

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