tebuconazole_CONF10_water

Title:	tebuconazole_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206428
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_CONF10_water
Cl	4.083746	3.560296	1.004040
O	-0.671877	-0.481912	1.161119
N	-1.422976	-2.881889	-0.221873
N	-1.449026	-3.334127	-1.478609
N	0.209754	-4.314984	-0.330423
C	-1.701265	-0.436741	0.191674
C	-2.780921	0.623831	0.605698
C	-1.150288	-0.138102	-1.226008
C	-2.315443	-1.843305	0.243223
C	-3.846798	0.792960	-0.481444
C	-3.481782	0.223606	1.908900
C	-2.109274	1.982214	0.843514
C	0.330077	-0.453260	-1.478148
C	1.281001	0.540220	-0.861141
C	-0.429108	-3.468611	0.443655
C	2.219922	0.154511	0.092288
C	1.240493	1.884274	-1.231166
C	-0.454706	-4.184941	-1.493240
C	3.086833	1.072491	0.668769
C	2.096794	2.816860	-0.667782
C	3.013671	2.400760	0.284934
H	-1.302853	0.913717	-1.472785
H	-1.750135	-0.681605	-1.957994
H	-2.592106	-2.095487	1.265827
H	-3.215476	-1.902671	-0.363938
H	-4.601243	1.507376	-0.146499
H	-4.370834	-0.137554	-0.705950
H	-3.438625	1.177130	-1.416527
H	-4.112442	1.044821	2.254526
H	-2.771367	0.002620	2.706661
H	-4.135617	-0.641552	1.787714
H	-1.432471	1.969348	1.699944
H	-1.549646	2.344231	-0.021239
H	-2.870449	2.733059	1.062485
H	0.477182	-0.440747	-2.561139
H	0.596885	-1.458295	-1.152380
H	-0.147597	0.323828	1.114047
H	-0.217149	-3.270606	1.481374
H	2.279020	-0.882334	0.399433
H	0.531137	2.218773	-1.978737
H	-0.207193	-4.747094	-2.379916
H	3.803871	0.750858	1.411696
H	2.047349	3.853809	-0.970933

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	1.733983
O2	C6	1.414745
O2	H37	0.962446
N3	C9	1.446191
N3	N4	1.335883
N3	C15	1.332270
N4	C18	1.308729
N5	C18	1.345571
N5	C15	1.312893
C6	C7	1.569040
C6	C8	1.550027
C6	C9	1.535674
C7	C12	1.533907
C7	C11	1.532880
C7	C10	1.531854
C8	C13	1.534399
C8	H23	1.091337
C8	H22	1.091100
C9	H24	1.088971
C9	H25	1.087303
C10	H26	1.091680
C10	H27	1.091271
C10	H28	1.090216
C11	H29	1.091597
C11	H31	1.091185
C11	H30	1.090847
C12	H33	1.091805
C12	H32	1.091650
C12	H34	1.091377
C13	C14	1.507301
C13	H35	1.093008
C13	H36	1.089682
C14	C17	1.394647
C14	C16	1.392613
C15	H38	1.077494
C16	C19	1.388003
C16	H39	1.082995
C17	C20	1.385774
C17	H40	1.083484
C18	H41	1.078644
C19	C21	1.384551
C19	H42	1.081449
C20	C21	1.386171
C20	H43	1.081484

Solvation input


CPCM Dielectric	-0.02640755Eh
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	-1322.72808407	Eh
Nuclear Repulsion	1886.36544516	Eh
Electronic Energy	-3209.09352923	Eh
One Electron Energy	-5554.12244084	Eh
Two Electron Energy	2345.02891161	Eh
Potential Energy	-2640.93262840	Eh
Kinetic Energy	1318.20454433	Eh
Virial Ratio	2.00343159
Dispersion correction	-0.025699246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.16273	31.48480	-1.67794
y	-2.24785	3.44686	1.19901
z	-1.28208	1.30821	0.02613
μ [Debye]			5.24238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72808407	Eh
Final Single Point Energy	-1322.75378332
CPCM Dielectric	-0.02640755	Eh
Nuclear Repulsion	1886.36544516	Eh
Dispersion correction	-0.025699246	Eh

Report data

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