tebuconazole_CONF23_water

Title:	tebuconazole_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206395
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF23_water
Cl	3.910920	3.715508	1.195517
O	-0.670334	-0.507292	1.097312
N	-1.401834	-2.939795	-0.388332
N	-0.328409	-3.277252	0.336212
N	-0.338392	-4.396797	-1.603506
C	-1.665096	-0.516123	0.095994
C	-2.722632	0.550381	0.528382
C	-1.081859	-0.190109	-1.307263
C	-2.320006	-1.914638	0.057933
C	-3.374825	0.179782	1.866308
C	-2.043207	1.913092	0.712152
C	-3.829765	0.694247	-0.520024
C	0.424018	-0.400574	-1.498552
C	1.292322	0.620889	-0.813340
C	-1.386053	-3.606457	-1.540025
C	2.239390	0.251618	0.135970
C	1.185956	1.971410	-1.136980
C	0.275232	-4.149180	-0.434613
C	3.050474	1.190914	0.756077
C	1.981962	2.928529	-0.526928
C	2.909252	2.527431	0.421452
H	-1.300966	0.843336	-1.576442
H	-1.603683	-0.781495	-2.064447
H	-2.682894	-2.203561	1.042911
H	-3.164785	-1.936985	-0.626825
H	-4.036966	0.986931	2.184854
H	-2.637914	0.033676	2.655880
H	-3.989823	-0.719289	1.806720
H	-2.787737	2.652813	1.013032
H	-1.577347	2.284785	-0.200950
H	-1.275022	1.887126	1.483597
H	-4.415026	-0.218493	-0.644358
H	-4.528607	1.473449	-0.209822
H	-3.449955	0.980652	-1.501427
H	0.613630	-0.342244	-2.573764
H	0.740377	-1.403591	-1.205582
H	-0.150002	-1.319747	1.036527
H	-2.155681	-3.502728	-2.288235
H	2.354382	-0.791878	0.404115
H	0.470557	2.294164	-1.884273
H	1.192075	-4.630402	-0.133170
H	3.778541	0.881013	1.493478
H	1.880124	3.972115	-0.792648

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	1.736100
O2	C6	1.411477
O2	H37	0.966707
N3	C9	1.446769
N3	N4	1.338313
N3	C15	1.330821
N4	C18	1.311035
N5	C18	1.343190
N5	C15	1.313872
C6	C7	1.562937
C6	C8	1.554214
C6	C9	1.544733
C7	C10	1.533866
C7	C11	1.533744
C7	C12	1.531534
C8	C13	1.532499
C8	H23	1.093328
C8	H22	1.090171
C9	H24	1.088736
C9	H25	1.087678
C10	H26	1.091509
C10	H28	1.090918
C10	H27	1.089866
C11	H29	1.091806
C11	H30	1.090384
C11	H31	1.088995
C12	H33	1.091678
C12	H32	1.091368
C12	H34	1.090612
C13	C14	1.505608
C13	H35	1.093360
C13	H36	1.091768
C14	C17	1.392826
C14	C16	1.390859
C15	H38	1.078381
C16	C19	1.387324
C16	H39	1.083517
C17	C20	1.386314
C17	H40	1.083703
C18	H41	1.078445
C19	C21	1.384989
C19	H42	1.081610
C20	C21	1.385702
C20	H43	1.081688

Solvation input


CPCM Dielectric	-0.03002193Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1322.72675581	Eh
Nuclear Repulsion	1888.17463259	Eh
Electronic Energy	-3210.90138840	Eh
One Electron Energy	-5558.17888910	Eh
Two Electron Energy	2347.27750070	Eh
Potential Energy	-2640.92690950	Eh
Kinetic Energy	1318.20015368	Eh
Virial Ratio	2.00343393
Dispersion correction	-0.025662277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.79670	30.51117	-2.28553
y	-4.64184	4.27462	-0.36722
z	-3.74703	2.60881	-1.13822
μ [Debye]			6.55668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72675581	Eh
Final Single Point Energy	-1322.75241809
CPCM Dielectric	-0.03002193	Eh
Nuclear Repulsion	1888.17463259	Eh
Dispersion correction	-0.025662277	Eh

Report data

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