tebuconazole_CONF139_water

Title:	tebuconazole_CONF139_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206412
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_CONF139_water
Cl	5.005427	3.923881	-1.294422
O	-1.765579	-0.824428	1.658388
N	-1.607708	-3.010645	0.080377
N	-0.732203	-3.380384	1.021409
N	-2.296250	-4.960902	0.751863
C	-1.761377	-0.488828	0.288020
C	-3.176216	0.099442	-0.009640
C	-0.647692	0.532722	-0.014749
C	-1.467493	-1.744969	-0.598861
C	-4.254581	-0.984595	0.094344
C	-3.530481	1.199756	0.998643
C	-3.230951	0.704835	-1.414645
C	0.698365	0.181140	0.626473
C	1.784120	1.106553	0.158120
C	-2.531200	-3.957666	-0.062262
C	2.563355	0.790725	-0.951499
C	2.016842	2.319138	0.801704
C	-1.189680	-4.548981	1.393728
C	3.553581	1.648835	-1.406358
C	3.000676	3.192467	0.362039
C	3.763816	2.846151	-0.741451
H	-0.937014	1.528834	0.326577
H	-0.518295	0.608806	-1.098132
H	-2.112335	-1.773246	-1.474523
H	-0.448685	-1.709516	-0.983724
H	-5.242810	-0.524673	0.028628
H	-4.211090	-1.526412	1.039604
H	-4.203641	-1.709936	-0.719332
H	-2.797584	2.007508	1.021616
H	-3.639304	0.815821	2.012401
H	-4.486628	1.648261	0.721392
H	-2.948405	-0.005187	-2.194698
H	-4.249971	1.026808	-1.636131
H	-2.589251	1.580699	-1.515590
H	0.985166	-0.848503	0.393429
H	0.617085	0.245337	1.713185
H	-0.998399	-1.373158	1.864372
H	-3.336295	-3.893870	-0.776226
H	2.404114	-0.146248	-1.471696
H	1.427443	2.589693	1.669445
H	-0.697721	-5.129534	2.158095
H	4.153592	1.381423	-2.265405
H	3.170499	4.126592	0.879820

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	1.734611
O2	C6	1.410870
O2	H37	0.965453
N3	C9	1.443246
N3	N4	1.337444
N3	C15	1.330426
N4	C18	1.309017
N5	C18	1.343937
N5	C15	1.313196
C6	C9	1.565508
C6	C7	1.560908
C6	C8	1.541275
C7	C11	1.533893
C7	C10	1.532586
C7	C12	1.530861
C8	C13	1.531876
C8	H23	1.093733
C8	H22	1.091993
C9	H25	1.089654
C9	H24	1.087844
C10	H26	1.091991
C10	H28	1.091230
C10	H27	1.090401
C11	H31	1.091898
C11	H29	1.090930
C11	H30	1.089474
C12	H32	1.091992
C12	H33	1.091386
C12	H34	1.090462
C13	C14	1.501535
C13	H35	1.093951
C13	H36	1.091637
C14	C17	1.392380
C14	C16	1.392196
C15	H38	1.077958
C16	C19	1.387010
C16	H39	1.083458
C17	C20	1.387061
C17	H40	1.083312
C18	H41	1.078574
C19	C21	1.385592
C19	H42	1.081427
C20	C21	1.385643
C20	H43	1.081446

Solvation input


CPCM Dielectric	-0.03057316Eh
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	-1322.72789058	Eh
Nuclear Repulsion	1804.69837932	Eh
Electronic Energy	-3127.42626990	Eh
One Electron Energy	-5390.73358524	Eh
Two Electron Energy	2263.30731534	Eh
Potential Energy	-2640.92692692	Eh
Kinetic Energy	1318.19903634	Eh
Virial Ratio	2.00343564
Dispersion correction	-0.022906657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.55981	34.85019	-0.70962
y	-6.39401	6.80238	0.40837
z	1.44814	-2.69893	-1.25078
μ [Debye]			3.79979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72789058	Eh
Final Single Point Energy	-1322.75079724
CPCM Dielectric	-0.03057316	Eh
Nuclear Repulsion	1804.69837932	Eh
Dispersion correction	-0.022906657	Eh

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