tebuconazole_CONF100_octanol

Title:	tebuconazole_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433660
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_CONF100_octanol
Cl	5.387080	2.131610	-0.954893
O	-2.189328	-0.432161	1.855922
N	-1.349666	-2.719279	0.109815
N	-0.789066	-2.898998	1.309015
N	0.351911	-4.015118	-0.254006
C	-2.290772	-0.423448	0.446662
C	-3.561137	0.423023	0.088453
C	-0.972435	0.087989	-0.174750
C	-2.513157	-1.873822	-0.051166
C	-4.850593	-0.362774	0.376502
C	-3.645088	1.706615	0.924578
C	-3.559031	0.808266	-1.392792
C	-0.488374	1.484636	0.224451
C	0.975656	1.659275	-0.077413
C	-0.658320	-3.386512	-0.811826
C	1.938660	1.062240	0.735195
C	1.411651	2.397647	-1.172619
C	0.229432	-3.680710	1.041438
C	3.292245	1.198689	0.474099
C	2.763794	2.547518	-1.452469
C	3.694456	1.945738	-0.622919
H	-1.018638	0.015843	-1.264900
H	-0.184917	-0.609477	0.123886
H	-3.331072	-2.338320	0.497864
H	-2.767510	-1.894197	-1.109978
H	-5.007628	-1.197198	-0.308847
H	-5.712309	0.297296	0.259002
H	-4.879558	-0.750445	1.396369
H	-2.805936	2.381278	0.771361
H	-3.719555	1.501951	1.992078
H	-4.544428	2.258147	0.640089
H	-4.498595	1.301678	-1.649561
H	-2.756993	1.504462	-1.642178
H	-3.466217	-0.054263	-2.056136
H	-0.652752	1.639302	1.292855
H	-1.050563	2.258623	-0.299368
H	-1.557540	-1.119727	2.112887
H	-0.925862	-3.387091	-1.856904
H	1.631027	0.481689	1.597498
H	0.688963	2.874099	-1.824446
H	0.903492	-4.020594	1.812310
H	4.021711	0.732443	1.122828
H	3.081442	3.131088	-2.306285

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	1.734858
O2	C6	1.412933
O2	H37	0.968470
N3	C9	1.447212
N3	C15	1.331383
N3	N4	1.335909
N4	C18	1.311491
N5	C18	1.343505
N5	C15	1.314106
C6	C9	1.549475
C6	C7	1.568010
C6	C8	1.544582
C7	C12	1.530524
C7	C11	1.534197
C7	C10	1.537253
C8	H22	1.093511
C8	H23	1.093539
C8	C13	1.531110
C9	H25	1.089125
C9	H24	1.089118
C10	H26	1.091158
C10	H28	1.091447
C10	H27	1.091812
C11	H29	1.087576
C11	H31	1.092673
C11	H30	1.089490
C12	H34	1.092060
C12	H33	1.090939
C12	H32	1.091864
C13	C14	1.504993
C13	H35	1.091984
C13	H36	1.090641
C14	C16	1.394331
C14	C17	1.390957
C15	H38	1.078780
C16	C19	1.385273
C16	H39	1.084087
C17	C20	1.388909
C17	H40	1.083588
C18	H41	1.078945
C19	C21	1.386833
C19	H42	1.081830
C20	C21	1.384350
C20	H43	1.081876

Solvation input


CPCM Dielectric	-0.02530441Eh
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	-1322.73961775	Eh
Nuclear Repulsion	1830.74771368	Eh
Electronic Energy	-3153.48733143	Eh
One Electron Energy	-5443.01939661	Eh
Two Electron Energy	2289.53206518	Eh
Potential Energy	-2640.90675465	Eh
Kinetic Energy	1318.16713690	Eh
Virial Ratio	2.00346882
Dispersion correction	-0.023182239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.01476	41.06285	-1.95191
y	1.40210	-1.25513	0.14697
z	1.02975	-2.06272	-1.03297
μ [Debye]			5.62570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73961775	Eh
Final Single Point Energy	-1322.76279999
CPCM Dielectric	-0.02530441	Eh
Nuclear Repulsion	1830.74771368	Eh
Dispersion correction	-0.023182239	Eh

Report data

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