tebuconazole_CONF18_octanol

Title:	tebuconazole_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206489
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_CONF18_octanol
Cl	4.020689	3.455858	1.324882
O	-0.700759	-0.363664	1.045896
N	-1.307502	-2.843520	-0.431691
N	-0.186413	-3.081896	0.256339
N	-0.240974	-4.337106	-1.590737
C	-1.717813	-0.438382	0.074202
C	-2.839514	0.547285	0.547148
C	-1.202166	-0.050775	-1.338588
C	-2.277071	-1.876340	0.040449
C	-3.435460	0.107748	1.890850
C	-2.253086	1.951760	0.743297
C	-3.975591	0.636475	-0.476457
C	0.289503	-0.250057	-1.628344
C	1.215273	0.674689	-0.883155
C	-1.324697	-3.595614	-1.530940
C	2.226871	0.176835	-0.068086
C	1.107100	2.056681	-1.014427
C	0.422830	-3.982922	-0.477375
C	3.095288	1.018856	0.610197
C	1.961140	2.917962	-0.342728
C	2.948982	2.388957	0.472139
H	-1.432965	0.995082	-1.543620
H	-1.765663	-0.607290	-2.092972
H	-2.592155	-2.195299	1.033349
H	-3.136765	-1.950876	-0.621708
H	-4.132109	0.867403	2.249994
H	-2.671122	-0.019658	2.657567
H	-4.004464	-0.820914	1.823519
H	-3.030731	2.619819	1.118445
H	-1.884982	2.394612	-0.182562
H	-1.436141	1.965591	1.463245
H	-4.500956	-0.310697	-0.612700
H	-4.720543	1.358745	-0.136658
H	-3.637326	0.970559	-1.458378
H	0.422212	-0.076171	-2.700090
H	0.606088	-1.280927	-1.466387
H	-0.146043	-1.154678	0.997795
H	-2.136694	-3.579195	-2.240938
H	2.346375	-0.894002	0.048429
H	0.344729	2.482844	-1.655762
H	1.378400	-4.395655	-0.193654
H	3.869764	0.605996	1.242485
H	1.855280	3.988525	-0.458437

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	1.736089
O2	C6	1.408606
O2	H37	0.967330
N3	C9	1.448592
N3	N4	1.336805
N3	C15	1.332025
N4	C18	1.312007
N5	C18	1.343747
N5	C15	1.314474
C6	C7	1.566343
C6	C8	1.553096
C6	C9	1.543254
C7	C11	1.534576
C7	C10	1.534236
C7	C12	1.531794
C8	C13	1.532563
C8	H23	1.093770
C8	H22	1.090469
C9	H24	1.089433
C9	H25	1.087695
C10	H26	1.091504
C10	H28	1.091198
C10	H27	1.090092
C11	H29	1.091682
C11	H30	1.090336
C11	H31	1.088997
C12	H33	1.091829
C12	H32	1.091653
C12	H34	1.090965
C13	C14	1.505826
C13	H35	1.093841
C13	H36	1.090481
C14	C17	1.392421
C14	C16	1.391232
C15	H38	1.078752
C16	C19	1.386800
C16	H39	1.083766
C17	C20	1.386495
C17	H40	1.083575
C18	H41	1.078870
C19	C21	1.384790
C19	H42	1.081691
C20	C21	1.385527
C20	H43	1.081989

Solvation input


CPCM Dielectric	-0.02570856Eh
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	-1322.73635964	Eh
Nuclear Repulsion	1890.04760290	Eh
Electronic Energy	-3212.78396254	Eh
One Electron Energy	-5561.96138767	Eh
Two Electron Energy	2349.17742514	Eh
Potential Energy	-2640.91290826	Eh
Kinetic Energy	1318.17654862	Eh
Virial Ratio	2.00345918
Dispersion correction	-0.025680933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.39589	32.10918	-2.28671
y	-3.88089	3.48052	-0.40037
z	-4.05636	3.01618	-1.04017
μ [Debye]			6.46602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73635964	Eh
Final Single Point Energy	-1322.76204057
CPCM Dielectric	-0.02570856	Eh
Nuclear Repulsion	1890.0476029	Eh
Dispersion correction	-0.025680933	Eh

Report data

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