tebuconazole_CONF123_water

Title:	tebuconazole_CONF123_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433606
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_CONF123_water
Cl	4.901604	4.530135	0.067625
O	-1.012681	-1.402050	1.547202
N	-2.001934	-3.049789	-0.622886
N	-2.962101	-3.302447	-1.516932
N	-2.991279	-4.842020	0.113047
C	-1.315331	-0.792193	0.304589
C	-2.755174	-0.158243	0.333285
C	-0.255068	0.291570	0.006784
C	-1.127060	-1.902583	-0.739421
C	-2.754070	1.121545	1.185121
C	-3.230100	0.215481	-1.073463
C	-3.797047	-1.097546	0.958362
C	1.187571	-0.203802	-0.153094
C	2.145330	0.952694	-0.106795
C	-2.032915	-3.972902	0.337069
C	2.634491	1.421000	1.110341
C	2.526553	1.618028	-1.268392
C	-3.525225	-4.379716	-1.031446
C	3.480956	2.517176	1.174872
C	3.371891	2.717670	-1.226016
C	3.842230	3.158159	0.000279
H	-0.266826	1.003601	0.835089
H	-0.531986	0.861801	-0.883205
H	-1.249119	-1.508212	-1.745301
H	-0.107393	-2.279698	-0.668596
H	-2.367354	0.964005	2.195582
H	-3.777761	1.480827	1.300146
H	-2.183828	1.932969	0.733687
H	-2.533219	0.875870	-1.591931
H	-4.183000	0.744773	-1.011237
H	-3.393465	-0.660361	-1.701399
H	-4.020319	-1.967529	0.344909
H	-3.508052	-1.444212	1.949914
H	-4.738790	-0.556168	1.070759
H	1.314775	-0.732769	-1.099101
H	1.430297	-0.908863	0.644671
H	-1.110456	-0.747083	2.247253
H	-1.342891	-3.989665	1.163631
H	2.354952	0.920844	2.029903
H	2.161600	1.275258	-2.229079
H	-4.354490	-4.855466	-1.531020
H	3.853891	2.862338	2.129570
H	3.657813	3.220456	-2.139846

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	1.734684
O2	H37	0.963646
O2	C6	1.416901
N3	C15	1.332145
N3	N4	1.336067
N3	C9	1.447434
N4	C18	1.308936
N5	C15	1.313017
N5	C18	1.344875
C6	C7	1.573488
C6	C8	1.545117
C6	C9	1.535698
C7	C11	1.531066
C7	C10	1.537362
C7	C12	1.535744
C8	H23	1.092670
C8	C13	1.533676
C8	H22	1.092344
C9	H24	1.087300
C9	H25	1.089474
C10	H28	1.089669
C10	H26	1.093343
C10	H27	1.090989
C11	H29	1.091131
C11	H30	1.091806
C11	H31	1.089996
C12	H33	1.089436
C12	H32	1.087679
C12	H34	1.092064
C13	C14	1.502308
C13	H35	1.091291
C13	H36	1.091996
C14	C17	1.391872
C14	C16	1.392842
C15	H38	1.076856
C16	C19	1.386459
C16	H39	1.083463
C17	C20	1.387662
C17	H40	1.083329
C18	H41	1.078700
C19	H42	1.081511
C19	C21	1.386018
C20	H43	1.081495
C20	C21	1.385297

Solvation input


CPCM Dielectric	-0.03072672Eh
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	-1322.72846883	Eh
Nuclear Repulsion	1801.17367920	Eh
Electronic Energy	-3123.90214803	Eh
One Electron Energy	-5383.48061716	Eh
Two Electron Energy	2259.57846913	Eh
Potential Energy	-2640.92430233	Eh
Kinetic Energy	1318.19583351	Eh
Virial Ratio	2.00343851
Dispersion correction	-0.023355067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.10705	30.39480	0.28775
y	-9.19795	10.38876	1.19082
z	1.92902	-1.67119	0.25783
μ [Debye]			3.18214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72846883	Eh
Final Single Point Energy	-1322.7518239
CPCM Dielectric	-0.03072672	Eh
Nuclear Repulsion	1801.1736792	Eh
Dispersion correction	-0.023355067	Eh

Report data

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