triadimenol_RS_CONF2_octanol

Title:	triadimenol_RS_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205698
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triadimenol_RS_CONF2_octanol
Cl	-5.655932	0.028109	0.321076
O	1.918486	-2.415595	-0.801450
O	0.036736	-0.567386	-0.931043
N	1.269502	1.083080	0.137345
N	1.188029	1.673509	1.333596
N	1.614769	3.185136	-0.259881
C	3.566362	-1.092361	0.299933
C	2.302016	-1.081124	-0.591097
C	1.075775	-0.342252	-0.015336
C	3.273178	-1.662374	1.689163
C	4.611585	-1.973113	-0.397028
C	4.176187	0.304970	0.444849
C	1.520365	1.998446	-0.805842
C	-1.260045	-0.397818	-0.561557
C	1.406367	2.930928	1.048320
C	-1.676190	0.081583	0.674384
C	-2.205375	-0.740787	-1.524660
C	-3.033332	0.208846	0.941815
C	-3.555333	-0.612426	-1.256705
C	-3.964676	-0.137105	-0.019097
H	2.570691	-0.597950	-1.544121
H	0.830922	-0.733939	0.975487
H	2.627230	-1.008937	2.279526
H	2.805666	-2.646711	1.643832
H	4.202136	-1.771764	2.252286
H	4.299637	-3.012528	-0.485044
H	5.543547	-1.959989	0.171170
H	4.839430	-1.604646	-1.400612
H	5.175510	0.221264	0.877123
H	3.611304	0.955518	1.110309
H	4.287688	0.808193	-0.518054
H	1.262024	-2.449218	-1.503775
H	1.619572	1.764983	-1.854190
H	1.409841	3.694762	1.809995
H	-0.980202	0.375284	1.447543
H	-1.881560	-1.113593	-2.487941
H	-3.347305	0.584724	1.905967
H	-4.279820	-0.884642	-2.012186

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	1.733021
O2	C8	1.404335
O2	H32	0.961942
O3	C9	1.403142
O3	C14	1.359012
N4	C9	1.446518
N4	C13	1.338069
N4	N5	1.336511
N5	C15	1.307729
N6	C15	1.348867
N6	C13	1.309664
C7	C8	1.546813
C7	C11	1.534265
C7	C12	1.531477
C7	C10	1.529978
C8	C9	1.543081
C8	H21	1.101770
C9	H22	1.093207
C10	H23	1.092134
C10	H25	1.091804
C10	H24	1.090661
C11	H28	1.093097
C11	H27	1.091593
C11	H26	1.088780
C12	H31	1.092176
C12	H29	1.092023
C12	H30	1.088643
C13	H33	1.078601
C14	C17	1.392424
C14	C16	1.389443
C15	H34	1.078704
C16	C18	1.389082
C16	H35	1.080941
C17	C19	1.382267
C17	H36	1.082474
C18	C20	1.382185
C18	H37	1.081412
C19	C20	1.387503
C19	H38	1.081543

Solvation input


CPCM Dielectric	-0.02405193Eh
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	-1319.32869494	Eh
Nuclear Repulsion	1726.47716200	Eh
Electronic Energy	-3045.80585694	Eh
One Electron Energy	-5233.07999908	Eh
Two Electron Energy	2187.27414214	Eh
Potential Energy	-2634.26284083	Eh
Kinetic Energy	1314.93414589	Eh
Virial Ratio	2.00334203
Dispersion correction	-0.020387286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.22742	-39.44078	0.78664
y	-8.68192	7.94164	-0.74028
z	1.92379	-2.66728	-0.74349
μ [Debye]			3.33314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32869494	Eh
CPCM Dielectric	-0.02405193	Eh
Nuclear Repulsion	1726.477162	Eh
Dispersion correction	-0.020387286	Eh

Report data

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