tebuconazole_CONF61_octanol

Title:	tebuconazole_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433624
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_CONF61_octanol
Cl	5.441031	1.731803	-0.757965
O	-2.243801	-0.244304	1.661199
N	-1.216549	-2.519591	0.121180
N	-0.699879	-2.526214	1.353753
N	0.565464	-3.752878	-0.015910
C	-2.357572	-0.294901	0.256627
C	-3.715283	0.399992	-0.097616
C	-1.121910	0.353828	-0.424079
C	-2.418354	-1.773901	-0.199898
C	-3.625607	1.912080	0.128981
C	-4.107766	0.166559	-1.560263
C	-4.850122	-0.129709	0.789532
C	-0.494283	1.574081	0.270420
C	0.986268	1.641966	0.016380
C	-0.447937	-3.250959	-0.684841
C	1.530530	2.509232	-0.924826
C	1.854654	0.799986	0.710385
C	0.368457	-3.275404	1.223903
C	2.897063	2.544248	-1.171105
C	3.220353	0.818832	0.481065
C	3.731669	1.696136	-0.463662
H	-1.353533	0.599224	-1.463302
H	-0.338496	-0.405219	-0.488979
H	-3.266558	-2.283627	0.258055
H	-2.530810	-1.843401	-1.279920
H	-2.995693	2.404855	-0.612238
H	-3.249151	2.164463	1.120743
H	-4.619704	2.355992	0.039152
H	-4.396856	-0.866201	-1.763216
H	-3.314549	0.436198	-2.260207
H	-4.972171	0.784736	-1.810915
H	-4.976069	-1.212114	0.728775
H	-4.711603	0.129470	1.838407
H	-5.796548	0.311443	0.469015
H	-0.665856	1.515573	1.346107
H	-0.958711	2.499813	-0.067092
H	-1.557002	-0.869366	1.942341
H	-0.662985	-3.389470	-1.732762
H	0.882679	3.176895	-1.480169
H	1.459417	0.114444	1.451500
H	1.023730	-3.481762	2.055707
H	3.300158	3.227891	-1.906293
H	3.875292	0.159796	1.035114

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	1.734879
O2	H37	0.970276
O2	C6	1.410080
N3	C9	1.450338
N3	C15	1.332416
N3	N4	1.336498
N4	C18	1.311293
N5	C15	1.313915
N5	C18	1.343104
C6	C8	1.552762
C6	C9	1.549048
C6	C7	1.565804
C7	C10	1.531600
C7	C11	1.532276
C7	C12	1.534755
C8	H23	1.092750
C8	C13	1.537941
C8	H22	1.092636
C9	H24	1.090409
C9	H25	1.088083
C10	H27	1.090417
C10	H28	1.092408
C10	H26	1.090424
C11	H30	1.091705
C11	H31	1.091863
C11	H29	1.091493
C12	H33	1.089266
C12	H32	1.091400
C12	H34	1.092277
C13	C14	1.503721
C13	H36	1.089306
C13	H35	1.090854
C14	C16	1.390770
C14	C17	1.394513
C15	H38	1.078689
C16	C19	1.388990
C16	H39	1.083462
C17	C20	1.384946
C17	H40	1.084173
C18	H41	1.078825
C19	C21	1.384318
C19	H42	1.081829
C20	C21	1.386945
C20	H43	1.081778

Solvation input


CPCM Dielectric	-0.02496960Eh
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	-1322.73761853	Eh
Nuclear Repulsion	1842.32638077	Eh
Electronic Energy	-3165.06399929	Eh
One Electron Energy	-5466.28715032	Eh
Two Electron Energy	2301.22315103	Eh
Potential Energy	-2640.90734036	Eh
Kinetic Energy	1318.16972183	Eh
Virial Ratio	2.00346533
Dispersion correction	-0.023633844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.40784	42.45169	-1.95615
y	2.29718	-2.26930	0.02788
z	-1.22849	0.04396	-1.18453
μ [Debye]			5.81311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73761853	Eh
Final Single Point Energy	-1322.76125237
CPCM Dielectric	-0.0249696	Eh
Nuclear Repulsion	1842.32638077	Eh
Dispersion correction	-0.023633844	Eh

Report data

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