triadimenol_RR_CONF21_octanol

Title:	triadimenol_RR_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205762
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF21_octanol
Cl	-5.368185	-0.844363	0.719506
O	3.594018	0.721070	-0.047512
O	0.314816	-0.537573	-0.667331
N	1.106614	1.633459	-0.471484
N	1.013486	2.654765	0.381327
N	0.980884	3.391061	-1.731236
C	3.040453	-1.530303	0.529157
C	2.651950	-0.287812	-0.304754
C	1.240580	0.265604	-0.003024
C	4.390907	-2.030175	0.005323
C	3.178033	-1.186731	2.014141
C	2.024826	-2.665081	0.374664
C	1.089971	2.085185	-1.730327
C	-0.990701	-0.539057	-0.290632
C	0.939213	3.687839	-0.416657
C	-1.548903	0.328258	0.640745
C	-1.788052	-1.497707	-0.910033
C	-2.899409	0.227457	0.950889
C	-3.132154	-1.593580	-0.602911
C	-3.683152	-0.727896	0.331259
H	2.663080	-0.577920	-1.365520
H	1.063062	0.306291	1.075779
H	4.336381	-2.293317	-1.054207
H	5.181499	-1.289669	0.125585
H	4.698007	-2.927689	0.546128
H	3.936198	-0.425355	2.197928
H	3.471663	-2.077608	2.573152
H	2.240738	-0.839295	2.454842
H	1.072203	-2.458899	0.863576
H	2.423671	-3.569406	0.839099
H	1.823195	-2.901965	-0.671620
H	3.717830	1.259062	-0.834115
H	1.149788	1.444391	-2.596411
H	0.847292	4.694136	-0.038781
H	-0.973163	1.098143	1.136014
H	-1.351599	-2.173106	-1.634705
H	-3.326044	0.906279	1.676653
H	-3.740953	-2.343905	-1.088716

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	1.733100
O2	C8	1.404104
O2	H32	0.960994
O3	C9	1.394072
O3	C14	1.358778
N4	C9	1.452043
N4	C13	1.337542
N4	N5	1.333801
N5	C15	1.307493
N6	C15	1.348307
N6	C13	1.310425
C7	C8	1.546003
C7	C10	1.532319
C7	C12	1.530715
C7	C11	1.530408
C8	C9	1.545728
C8	H21	1.099778
C9	H22	1.094068
C10	H23	1.093079
C10	H25	1.091930
C10	H24	1.089884
C11	H28	1.092452
C11	H27	1.091959
C11	H26	1.090085
C12	H30	1.092054
C12	H31	1.091549
C12	H29	1.090430
C13	H33	1.079026
C14	C17	1.392277
C14	C16	1.389708
C15	H34	1.078830
C16	C18	1.389322
C16	H35	1.081430
C17	C19	1.382073
C17	H36	1.082499
C18	C20	1.382351
C18	H37	1.081457
C19	C20	1.387689
C19	H38	1.081494

Solvation input


CPCM Dielectric	-0.02629988Eh
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	-1319.32793966	Eh
Nuclear Repulsion	1726.14521393	Eh
Electronic Energy	-3045.47315359	Eh
One Electron Energy	-5232.46337393	Eh
Two Electron Energy	2186.99022034	Eh
Potential Energy	-2634.26927866	Eh
Kinetic Energy	1314.94133900	Eh
Virial Ratio	2.00333597
Dispersion correction	-0.020292170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.74079	-33.81602	0.92477
y	-12.14991	10.89145	-1.25846
z	2.96586	-3.51191	-0.54605
μ [Debye]			4.20520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32793966	Eh
CPCM Dielectric	-0.02629988	Eh
Nuclear Repulsion	1726.14521393	Eh
Dispersion correction	-0.020292170	Eh

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