tebuconazole_CONF173_octanol

Title:	tebuconazole_CONF173_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206493
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_CONF173_octanol
Cl	5.427876	2.400261	0.634120
O	-2.467751	-1.401604	1.437799
N	-1.281263	-2.553158	-0.847382
N	-0.019586	-2.448062	-1.274331
N	-0.369150	-4.465013	-0.370588
C	-2.240819	-0.568590	0.313345
C	-3.466106	0.403289	0.243434
C	-0.874102	0.111741	0.527373
C	-2.220681	-1.460129	-0.947676
C	-3.336105	1.502994	1.300283
C	-3.616646	1.057758	-1.135651
C	-4.771590	-0.358047	0.522980
C	-0.314702	1.027169	-0.563224
C	1.118791	1.383881	-0.277677
C	-1.473810	-3.758664	-0.308581
C	2.141522	0.476602	-0.549483
C	1.459758	2.608301	0.287371
C	0.487735	-3.615890	-0.968514
C	3.465199	0.778281	-0.271518
C	2.779858	2.930314	0.571930
C	3.773531	2.008804	0.288567
H	-0.140773	-0.686814	0.686047
H	-0.905790	0.662801	1.470152
H	-3.204166	-1.899301	-1.112220
H	-1.968277	-0.899197	-1.844617
H	-4.259306	2.084325	1.347588
H	-2.532131	2.206911	1.078385
H	-3.161624	1.093704	2.296669
H	-2.722617	1.579779	-1.471475
H	-4.419399	1.796620	-1.098973
H	-3.890157	0.340181	-1.910662
H	-4.925954	-1.202699	-0.151069
H	-4.828735	-0.731711	1.543963
H	-5.618437	0.315325	0.376849
H	-0.898598	1.944899	-0.635142
H	-0.370744	0.539923	-1.538556
H	-1.623898	-1.702254	1.790403
H	-2.421601	-4.077026	0.095967
H	1.900994	-0.484047	-0.990076
H	0.686749	3.334653	0.508709
H	1.513948	-3.864807	-1.190985
H	4.245072	0.062245	-0.494004
H	3.024369	3.890447	1.006131

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	1.734792
O2	C6	1.417677
O2	H37	0.962709
N3	C9	1.444741
N3	N4	1.336099
N3	C15	1.334401
N4	C18	1.309474
N5	C18	1.346394
N5	C15	1.312649
C6	C7	1.565492
C6	C9	1.544481
C6	C8	1.541614
C7	C12	1.536902
C7	C11	1.533906
C7	C10	1.530745
C8	C13	1.529817
C8	H22	1.095737
C8	H23	1.092476
C9	H24	1.089582
C9	H25	1.087592
C10	H26	1.092009
C10	H27	1.091381
C10	H28	1.091214
C11	H30	1.091639
C11	H31	1.091039
C11	H29	1.088380
C12	H34	1.091757
C12	H32	1.091608
C12	H33	1.088713
C13	C14	1.504554
C13	H36	1.091706
C13	H35	1.090108
C14	C16	1.393920
C14	C17	1.390950
C15	H38	1.078574
C16	C19	1.385783
C16	H39	1.083892
C17	C20	1.388283
C17	H40	1.083568
C18	H41	1.079151
C19	C21	1.386705
C19	H42	1.081855
C20	C21	1.384508
C20	H43	1.081745

Solvation input


CPCM Dielectric	-0.02479235Eh
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	-1322.73911752	Eh
Nuclear Repulsion	1835.38079134	Eh
Electronic Energy	-3158.11990886	Eh
One Electron Energy	-5452.06616730	Eh
Two Electron Energy	2293.94625844	Eh
Potential Energy	-2640.91753999	Eh
Kinetic Energy	1318.17842247	Eh
Virial Ratio	2.00345985
Dispersion correction	-0.024108052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.07222	40.24989	-1.82232
y	1.44660	-0.54578	0.90082
z	-0.98555	0.68431	-0.30124
μ [Debye]			5.22343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73911752	Eh
Final Single Point Energy	-1322.76322557
CPCM Dielectric	-0.02479235	Eh
Nuclear Repulsion	1835.38079134	Eh
Dispersion correction	-0.024108052	Eh

Report data

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