tebuconazole_CONF13_water

Title:	tebuconazole_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433604
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_CONF13_water
Cl	4.639360	0.805958	-1.514922
O	-2.903121	-1.318419	1.254105
N	-0.310288	-1.703815	-0.073108
N	-0.494830	-2.617897	0.887560
N	1.607950	-2.709113	0.130116
C	-2.269426	-0.262003	0.547294
C	-3.437291	0.554301	-0.116265
C	-1.450969	0.520182	1.601028
C	-1.381817	-0.855167	-0.561485
C	-4.133260	1.438398	0.922628
C	-2.967073	1.444390	-1.273809
C	-4.496208	-0.396027	-0.695877
C	-0.637054	1.767866	1.234264
C	0.667404	1.520892	0.525798
C	0.945683	-1.769515	-0.505778
C	1.716348	0.890022	1.193412
C	0.883431	1.932974	-0.785697
C	0.682519	-3.185250	0.978125
C	2.938176	0.670344	0.579260
C	2.098214	1.716344	-1.423123
C	3.117666	1.084740	-0.731473
H	-0.771328	-0.186933	2.087219
H	-2.151889	0.810251	2.384975
H	-1.990241	-1.441984	-1.251437
H	-0.900913	-0.072681	-1.142677
H	-4.445880	0.872977	1.801821
H	-5.032174	1.878044	0.485940
H	-3.507687	2.266203	1.260304
H	-2.173668	2.136448	-0.998509
H	-3.803898	2.052883	-1.621200
H	-2.623138	0.868180	-2.134011
H	-4.080420	-1.120692	-1.398289
H	-5.032962	-0.947587	0.073662
H	-5.235194	0.187993	-1.248298
H	-0.409806	2.265714	2.180280
H	-1.234870	2.484715	0.673349
H	-2.213804	-1.944082	1.527690
H	1.325325	-1.140623	-1.295634
H	1.584900	0.565233	2.218752
H	0.096957	2.440478	-1.330898
H	0.873924	-3.978240	1.683757
H	3.736955	0.178383	1.116957
H	2.241998	2.043328	-2.443883

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	1.734089
O2	H37	0.970289
O2	C6	1.420270
N3	C15	1.330031
N3	N4	1.338837
N3	C9	1.451513
N4	C18	1.310054
N5	C18	1.342478
N5	C15	1.313698
C6	C7	1.571805
C6	C8	1.546622
C6	C9	1.539183
C7	C11	1.534038
C7	C10	1.531437
C7	C12	1.536352
C8	H23	1.090872
C8	H22	1.094671
C8	C13	1.534174
C9	H25	1.086893
C9	H24	1.091131
C10	H28	1.091159
C10	H26	1.091060
C10	H27	1.091802
C11	H29	1.088221
C11	H31	1.090989
C11	H30	1.091430
C12	H33	1.088354
C12	H32	1.091513
C12	H34	1.091947
C13	C14	1.504836
C13	H35	1.092905
C13	H36	1.088982
C14	C16	1.394270
C14	C17	1.391581
C15	H38	1.078659
C16	C19	1.385029
C16	H39	1.083554
C17	C20	1.388862
C17	H40	1.083211
C18	H41	1.078604
C19	C21	1.386348
C19	H42	1.081292
C20	C21	1.384408
C20	H43	1.081454

Solvation input


CPCM Dielectric	-0.02750872Eh
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	-1322.72552755	Eh
Nuclear Repulsion	1933.28310273	Eh
Electronic Energy	-3256.00863028	Eh
One Electron Energy	-5647.88189331	Eh
Two Electron Energy	2391.87326303	Eh
Potential Energy	-2640.92490612	Eh
Kinetic Energy	1318.19937857	Eh
Virial Ratio	2.00343358
Dispersion correction	-0.027622890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.83307	38.95917	-0.87390
y	8.17964	-6.67063	1.50901
z	4.51725	-4.96769	-0.45044
μ [Debye]			4.57786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72552755	Eh
Final Single Point Energy	-1322.75315044
CPCM Dielectric	-0.02750872	Eh
Nuclear Repulsion	1933.28310273	Eh
Dispersion correction	-0.027622890	Eh

Report data

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