tebuconazole_CONF260_octanol

Title:	tebuconazole_CONF260_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433637
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF260_octanol
Cl	5.113469	2.176820	-1.862927
O	-2.549531	0.029979	1.871211
N	-1.205258	-2.393323	0.726413
N	-0.903689	-2.638756	2.002377
N	0.728325	-3.380063	0.660050
C	-2.421049	-0.198168	0.483497
C	-3.666691	0.384986	-0.277302
C	-1.105156	0.403709	-0.068713
C	-2.426710	-1.729851	0.333627
C	-4.946433	-0.370122	0.101624
C	-3.876568	1.856532	0.103206
C	-3.485736	0.306187	-1.796599
C	0.038938	0.545543	0.944745
C	1.314169	0.953637	0.261540
C	-0.227134	-2.843538	-0.062843
C	1.555136	2.286011	-0.066085
C	2.276107	0.009176	-0.087043
C	0.262057	-3.230019	1.915929
C	2.715995	2.671587	-0.719344
C	3.444096	0.373896	-0.740694
C	3.654157	1.707115	-1.052414
H	-1.294044	1.397514	-0.481003
H	-0.764088	-0.188873	-0.922259
H	-3.232330	-2.162899	0.924791
H	-2.601475	-2.003505	-0.704985
H	-5.815789	0.138591	-0.320030
H	-5.089949	-0.414650	1.182435
H	-4.967516	-1.390734	-0.283952
H	-4.682969	2.278147	-0.499664
H	-2.997354	2.479561	-0.073370
H	-4.176062	1.982590	1.145683
H	-3.320471	-0.711943	-2.154349
H	-4.387868	0.668746	-2.293724
H	-2.658171	0.919505	-2.155227
H	0.203869	-0.375742	1.501789
H	-0.222573	1.302660	1.687229
H	-2.510155	0.976238	2.044561
H	-0.256040	-2.766136	-1.138958
H	0.829522	3.046102	0.199442
H	2.123239	-1.035040	0.159423
H	0.796232	-3.568677	2.790290
H	2.886639	3.712621	-0.958999
H	4.180457	-0.376048	-0.997225

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	C21	1.734112
O2	C6	1.412200
O2	H37	0.962812
N3	C9	1.444445
N3	N4	1.333891
N3	C15	1.335045
N4	C18	1.309973
N5	C18	1.348017
N5	C15	1.312759
C6	C8	1.548795
C6	C9	1.539008
C6	C7	1.571785
C7	C11	1.534367
C7	C12	1.532063
C7	C10	1.533464
C8	C13	1.534980
C8	H23	1.093628
C8	H22	1.092387
C9	H25	1.088184
C9	H24	1.089050
C10	H26	1.091953
C10	H28	1.091221
C10	H27	1.091207
C11	H30	1.091953
C11	H31	1.091946
C11	H29	1.091556
C12	H34	1.090705
C12	H33	1.091982
C12	H32	1.091735
C13	H36	1.092198
C13	C14	1.503171
C13	H35	1.089159
C14	C17	1.392423
C14	C16	1.393063
C15	H38	1.079282
C16	H39	1.083863
C16	C19	1.386726
C17	C20	1.387256
C17	H40	1.083744
C18	H41	1.079138
C19	H42	1.081807
C19	C21	1.386106
C20	C21	1.385196
C20	H43	1.081874

Solvation input


CPCM Dielectric	-0.03043639Eh
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	-1322.73742420	Eh
Nuclear Repulsion	1848.50612552	Eh
Electronic Energy	-3171.24354971	Eh
One Electron Energy	-5478.59332089	Eh
Two Electron Energy	2307.34977118	Eh
Potential Energy	-2640.89773077	Eh
Kinetic Energy	1318.16030657	Eh
Virial Ratio	2.00347235
Dispersion correction	-0.024392345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.52426	40.30820	-2.21606
y	0.61595	0.45693	1.07288
z	1.20231	-2.22009	-1.01778
μ [Debye]			6.77181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.7374242	Eh
Final Single Point Energy	-1322.76181654
CPCM Dielectric	-0.03043639	Eh
Nuclear Repulsion	1848.50612552	Eh
Dispersion correction	-0.024392345	Eh

Report data

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