triadimenol_RR_CONF4_octanol

Title:	triadimenol_RR_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205754
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_CONF4_octanol
Cl	-5.649057	-0.122626	0.532992
O	2.713329	-0.945954	-1.572371
O	0.038017	-0.952176	-0.607358
N	1.160504	1.059554	-0.294166
N	1.175138	2.033511	0.622240
N	1.225538	2.900364	-1.438361
C	3.521892	-1.003351	0.762405
C	2.347199	-1.149888	-0.231467
C	1.080371	-0.335461	0.097185
C	4.061937	0.424793	0.865236
C	3.074955	-1.471351	2.149171
C	4.650633	-1.926054	0.287271
C	1.180649	1.593672	-1.523330
C	-1.255933	-0.688387	-0.288608
C	1.223605	3.116582	-0.107501
C	-1.669151	0.199866	0.697237
C	-2.205053	-1.392618	-1.025766
C	-3.025387	0.369947	0.946548
C	-3.553534	-1.221740	-0.776258
C	-3.959139	-0.338696	0.214376
H	2.023187	-2.194471	-0.160357
H	0.894374	-0.340265	1.173607
H	4.335226	0.854391	-0.102935
H	3.360127	1.106082	1.344747
H	4.973796	0.430479	1.465789
H	2.665412	-2.483647	2.120953
H	2.323434	-0.820624	2.599813
H	3.925459	-1.483448	2.832653
H	4.307251	-2.955476	0.159373
H	5.456024	-1.938911	1.023900
H	5.087716	-1.602551	-0.658260
H	3.353964	-0.228976	-1.633645
H	1.144076	1.013604	-2.430710
H	1.254236	4.100011	0.335007
H	-0.973363	0.779838	1.287132
H	-1.883735	-2.082130	-1.796022
H	-3.336811	1.062916	1.716362
H	-4.279568	-1.778163	-1.353196

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	1.733212
O2	C8	1.404871
O2	H32	0.963444
O3	C9	1.401150
O3	C14	1.358489
N4	C9	1.451084
N4	C13	1.340348
N4	N5	1.337388
N5	C15	1.306872
N6	C15	1.348311
N6	C13	1.310221
C7	C8	1.545690
C7	C12	1.533359
C7	C11	1.530326
C7	C10	1.530300
C8	C9	1.541479
C8	H21	1.095990
C9	H22	1.092384
C10	H23	1.093890
C10	H25	1.091871
C10	H24	1.089322
C11	H26	1.092367
C11	H27	1.091470
C11	H28	1.091170
C12	H29	1.092693
C12	H30	1.091532
C12	H31	1.090745
C13	H33	1.077569
C14	C17	1.392901
C14	C16	1.389832
C15	H34	1.078835
C16	C18	1.389410
C16	H35	1.080955
C17	C19	1.381975
C17	H36	1.082574
C18	C20	1.382079
C18	H37	1.081575
C19	C20	1.387674
C19	H38	1.081476

Solvation input


CPCM Dielectric	-0.02492471Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1319.32732258	Eh
Nuclear Repulsion	1727.08801058	Eh
Electronic Energy	-3046.41533317	Eh
One Electron Energy	-5234.43496438	Eh
Two Electron Energy	2188.01963122	Eh
Potential Energy	-2634.26042138	Eh
Kinetic Energy	1314.93309880	Eh
Virial Ratio	2.00334179
Dispersion correction	-0.020347718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.43442	-38.90152	1.53290
y	-7.58263	6.65717	-0.92546
z	6.61314	-5.83571	0.77743
μ [Debye]			4.96182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32732258	Eh
Final Single Point Energy	-1319.3476703
CPCM Dielectric	-0.02492471	Eh
Nuclear Repulsion	1727.08801058	Eh
Dispersion correction	-0.020347718	Eh

Report data

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