tebuconazole_CONF6_water

Title:	tebuconazole_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433582
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_CONF6_water
Cl	4.988731	2.724510	-1.587779
O	-2.430216	-0.434882	1.882791
N	-1.298737	-2.588559	0.179000
N	-1.048047	-3.001624	1.427052
N	0.624347	-3.596134	0.060706
C	-2.358246	-0.355007	0.472057
C	-3.599717	0.479324	0.015690
C	-1.039368	0.318594	0.009174
C	-2.455891	-1.776186	-0.120742
C	-4.908024	-0.275286	0.284829
C	-3.658375	1.801023	0.790653
C	-3.532845	0.798204	-1.480925
C	0.155332	0.196002	0.962529
C	1.377308	0.820105	0.350212
C	-0.290435	-2.938431	-0.616687
C	2.299647	0.051378	-0.354030
C	1.595126	2.193035	0.435922
C	0.113053	-3.598116	1.303659
C	3.411800	0.625790	-0.952233
C	2.698951	2.787610	-0.156371
C	3.600801	1.994050	-0.847459
H	-1.203473	1.386406	-0.144924
H	-0.758330	-0.067979	-0.975004
H	-3.328915	-2.297163	0.268061
H	-2.543766	-1.743057	-1.204397
H	-5.046856	-1.126961	-0.382376
H	-5.755837	0.391320	0.117377
H	-4.975562	-0.634296	1.311858
H	-4.489054	2.403431	0.418347
H	-2.755778	2.402439	0.674512
H	-3.823046	1.648080	1.856409
H	-3.489189	-0.097393	-2.102953
H	-4.429891	1.343877	-1.778392
H	-2.679538	1.424448	-1.741845
H	0.380735	-0.840224	1.217102
H	-0.077646	0.700066	1.901667
H	-1.869875	-1.160925	2.188745
H	-0.271152	-2.716272	-1.671840
H	2.158328	-1.019654	-0.437372
H	0.895006	2.816061	0.979401
H	0.605090	-4.056415	2.146794
H	4.120350	0.010190	-1.489239
H	2.852760	3.855011	-0.074726

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	1.734357
O2	C6	1.414825
O2	H37	0.966813
N3	N4	1.338321
N3	C9	1.445268
N3	C15	1.331240
N4	C18	1.311176
N5	C18	1.344008
N5	C15	1.314633
C6	C9	1.542950
C6	C7	1.563851
C6	C8	1.551592
C7	C12	1.531670
C7	C11	1.533263
C7	C10	1.534125
C8	C13	1.533370
C8	H23	1.094087
C8	H22	1.091283
C9	H25	1.087717
C9	H24	1.088465
C10	H28	1.090063
C10	H26	1.090774
C10	H27	1.091417
C11	H30	1.090812
C11	H29	1.091574
C11	H31	1.089194
C12	H32	1.091292
C12	H34	1.090135
C12	H33	1.091301
C13	C14	1.502552
C13	H36	1.091027
C13	H35	1.090586
C14	C17	1.392741
C14	C16	1.391980
C15	H38	1.078459
C16	H39	1.083525
C16	C19	1.387328
C17	H40	1.083374
C17	C20	1.386636
C18	H41	1.078432
C19	C21	1.385220
C19	H42	1.081380
C20	H43	1.081512
C20	C21	1.385884

Solvation input


CPCM Dielectric	-0.02817523Eh
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	-1322.73105056	Eh
Nuclear Repulsion	1849.11998343	Eh
Electronic Energy	-3171.85103399	Eh
One Electron Energy	-5479.60730324	Eh
Two Electron Energy	2307.75626924	Eh
Potential Energy	-2640.92491801	Eh
Kinetic Energy	1318.19386744	Eh
Virial Ratio	2.00344197
Dispersion correction	-0.024350856	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.84055	39.17235	-1.66821
y	-1.32418	1.28214	-0.04204
z	3.21520	-4.20532	-0.99012
μ [Debye]			4.93202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73105056	Eh
Final Single Point Energy	-1322.75540142
CPCM Dielectric	-0.02817523	Eh
Nuclear Repulsion	1849.11998343	Eh
Dispersion correction	-0.024350856	Eh

Report data

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