tebuconazole_CONF29_water

Title:	tebuconazole_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206387
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_CONF29_water
Cl	5.114092	2.743838	-1.120344
O	-2.487536	-0.587838	1.769135
N	-1.301182	-2.555877	-0.013619
N	-0.294770	-2.658166	-0.885460
N	0.151324	-3.846517	0.963836
C	-2.393232	-0.334779	0.378956
C	-3.627182	0.508803	-0.102073
C	-1.065755	0.380415	0.025046
C	-2.457799	-1.725956	-0.266520
C	-3.473279	0.938441	-1.564331
C	-4.931448	-0.285752	0.033106
C	-3.768347	1.768674	0.760884
C	0.102689	0.153372	0.992024
C	1.355806	0.799855	0.470563
C	-1.018608	-3.261603	1.080396
C	2.186907	0.128250	-0.423090
C	1.707167	2.092882	0.847838
C	0.547631	-3.437758	-0.255425
C	3.340066	0.716455	-0.919184
C	2.856430	2.700784	0.362550
C	3.666159	2.002475	-0.517828
H	-1.226164	1.459840	-0.023354
H	-0.761547	0.092078	-0.983737
H	-3.325137	-2.269245	0.105257
H	-2.557579	-1.647703	-1.346231
H	-3.341559	0.092118	-2.240474
H	-2.634763	1.618288	-1.717076
H	-4.373271	1.464172	-1.888490
H	-5.782637	0.371496	-0.155560
H	-5.058266	-0.700283	1.034269
H	-5.005255	-1.104819	-0.684290
H	-2.866957	2.384098	0.777494
H	-4.568986	2.395206	0.364241
H	-4.039245	1.538853	1.793068
H	0.292156	-0.905558	1.164568
H	-0.133192	0.584706	1.966569
H	-2.376858	0.238532	2.250976
H	-1.689188	-3.339876	1.920388
H	1.936062	-0.877789	-0.736388
H	1.080320	2.638880	1.542529
H	1.484212	-3.733743	-0.701386
H	3.976458	0.174066	-1.605103
H	3.115951	3.702957	0.675351

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	1.734692
O2	C6	1.416167
O2	H37	0.962968
N3	C9	1.445853
N3	N4	1.335453
N3	C15	1.332203
N4	C18	1.309331
N5	C18	1.345638
N5	C15	1.313184
C6	C7	1.570240
C6	C8	1.548854
C6	C9	1.534986
C7	C12	1.533590
C7	C11	1.533200
C7	C10	1.531820
C8	C13	1.533576
C8	H23	1.092394
C8	H22	1.092352
C9	H24	1.088878
C9	H25	1.087132
C10	H28	1.091539
C10	H26	1.091230
C10	H27	1.090244
C11	H29	1.091830
C11	H31	1.091318
C11	H30	1.090984
C12	H34	1.091608
C12	H32	1.091571
C12	H33	1.091279
C13	C14	1.503384
C13	H36	1.091525
C13	H35	1.089496
C14	C16	1.392982
C14	C17	1.392016
C15	H38	1.077678
C16	C19	1.386315
C16	H39	1.083140
C17	C20	1.387752
C17	H40	1.083350
C18	H41	1.078736
C19	C21	1.386099
C19	H42	1.081511
C20	C21	1.385049
C20	H43	1.081456

Solvation input


CPCM Dielectric	-0.02994846Eh
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	-1322.73055417	Eh
Nuclear Repulsion	1846.04137661	Eh
Electronic Energy	-3168.77193078	Eh
One Electron Energy	-5473.70335777	Eh
Two Electron Energy	2304.93142699	Eh
Potential Energy	-2640.92614162	Eh
Kinetic Energy	1318.19558745	Eh
Virial Ratio	2.00344028
Dispersion correction	-0.024274435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.38434	39.85187	-2.53247
y	-0.00792	1.18807	1.18014
z	2.83247	-2.57426	0.25821
μ [Debye]			7.13191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73055417	Eh
Final Single Point Energy	-1322.7548286
CPCM Dielectric	-0.02994846	Eh
Nuclear Repulsion	1846.04137661	Eh
Dispersion correction	-0.024274435	Eh

Report data

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