tebuconazole_CONF17_octanol

Title:	tebuconazole_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206495
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_CONF17_octanol
Cl	5.207737	2.947961	-0.959692
O	-2.604521	0.381046	1.966744
N	-1.508784	-2.614078	0.219964
N	-0.245147	-2.591599	-0.210407
N	-1.346097	-4.306837	-1.132162
C	-2.177471	-0.208057	0.747386
C	-3.286899	-0.001705	-0.347720
C	-0.840360	0.406886	0.306237
C	-2.003692	-1.675627	1.199828
C	-3.703002	1.476781	-0.396547
C	-2.810097	-0.381887	-1.754240
C	-4.545738	-0.809457	-0.016368
C	0.270031	0.396946	1.360304
C	1.516603	1.031248	0.811756
C	-2.149354	-3.647596	-0.332269
C	2.360758	0.313244	-0.033356
C	1.837727	2.356118	1.089935
C	-0.194273	-3.618217	-1.020980
C	3.494519	0.891924	-0.582011
C	2.968301	2.954315	0.550998
C	3.789161	2.213417	-0.282632
H	-1.010443	1.444813	0.002663
H	-0.475010	-0.106246	-0.582808
H	-1.323531	-1.701274	2.051245
H	-2.954820	-2.065515	1.559709
H	-4.210701	1.803295	0.512824
H	-4.409046	1.628845	-1.215035
H	-2.865655	2.152240	-0.580371
H	-3.640977	-0.287800	-2.456886
H	-2.450751	-1.407179	-1.832456
H	-2.017822	0.274450	-2.115891
H	-5.362522	-0.510426	-0.676442
H	-4.416633	-1.883245	-0.159502
H	-4.882747	-0.643919	1.008255
H	0.498372	-0.627330	1.659799
H	-0.047380	0.928827	2.258782
H	-2.579497	1.339455	1.877959
H	-3.181336	-3.882005	-0.122693
H	2.128941	-0.719459	-0.268239
H	1.198962	2.938793	1.743224
H	0.709958	-3.883956	-1.546653
H	4.139710	0.316998	-1.232845
H	3.202450	3.984616	0.783386

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	1.735028
O2	C6	1.419946
O2	H37	0.962838
N3	C9	1.444215
N3	C15	1.335459
N3	N4	1.335104
N4	C18	1.309031
N5	C18	1.346572
N5	C15	1.311354
C6	C7	1.572472
C6	C9	1.545531
C6	C8	1.536435
C7	C10	1.536700
C7	C11	1.533029
C7	C12	1.531970
C8	C13	1.531053
C8	H22	1.094704
C8	H23	1.089581
C9	H24	1.090040
C9	H25	1.089115
C10	H27	1.091579
C10	H26	1.091478
C10	H28	1.091415
C11	H29	1.092211
C11	H31	1.090536
C11	H30	1.089252
C12	H32	1.091904
C12	H34	1.091252
C12	H33	1.090952
C13	C14	1.502393
C13	H35	1.091319
C13	H36	1.091288
C14	C16	1.393679
C14	C17	1.391325
C15	H38	1.078822
C16	C19	1.386112
C16	H39	1.084152
C17	C20	1.387981
C17	H40	1.083659
C18	H41	1.079158
C19	C21	1.386645
C19	H42	1.081849
C20	C21	1.384803
C20	H43	1.081827

Solvation input


CPCM Dielectric	-0.02496763Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1322.73790490	Eh
Nuclear Repulsion	1835.46809816	Eh
Electronic Energy	-3158.20600306	Eh
One Electron Energy	-5452.51760379	Eh
Two Electron Energy	2294.31160073	Eh
Potential Energy	-2640.90923845	Eh
Kinetic Energy	1318.17133355	Eh
Virial Ratio	2.00346432
Dispersion correction	-0.024197682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.87001	37.05210	-1.81790
y	-4.65599	5.42811	0.77212
z	2.06274	-1.37095	0.69180
μ [Debye]			5.31930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.7379049	Eh
Final Single Point Energy	-1322.76210258
CPCM Dielectric	-0.02496763	Eh
Nuclear Repulsion	1835.46809816	Eh
Dispersion correction	-0.024197682	Eh

Report data

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