tebuconazole_CONF3_gas

Title:	tebuconazole_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206558
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_CONF3_gas
Cl	4.853399	0.342462	0.625523
O	-1.553706	0.546861	1.189087
N	-0.618743	-1.907820	-0.059225
N	0.256626	-1.551012	0.886907
N	1.280013	-2.765031	-0.685976
C	-2.198707	0.016475	0.062244
C	-3.718547	0.351932	0.249434
C	-1.642589	0.619786	-1.264256
C	-2.008035	-1.517499	0.025547
C	-4.229179	-0.135165	1.612057
C	-3.916019	1.872156	0.202875
C	-4.587768	-0.290038	-0.837678
C	-0.719338	1.832959	-1.110500
C	0.679485	1.490063	-0.671512
C	0.013335	-2.631002	-0.991146
C	1.510385	0.742109	-1.500798
C	1.186166	1.902486	0.556016
C	1.382185	-2.080926	0.468262
C	2.794348	0.392874	-1.118564
C	2.469930	1.566403	0.956686
C	3.265166	0.805916	0.116660
H	-2.471404	0.907650	-1.912431
H	-1.102266	-0.140426	-1.835970
H	-2.433487	-1.981189	0.915765
H	-2.504788	-1.944145	-0.845188
H	-5.274648	0.154514	1.733978
H	-3.665916	0.298819	2.435133
H	-4.195279	-1.221046	1.715918
H	-3.660645	2.300447	-0.767405
H	-3.322745	2.377514	0.963871
H	-4.964232	2.113440	0.389122
H	-4.616630	-1.378665	-0.763458
H	-5.617985	0.054142	-0.735239
H	-4.269675	-0.033732	-1.849295
H	-1.157262	2.562389	-0.429307
H	-0.661609	2.325155	-2.085846
H	-0.712679	0.086358	1.335776
H	-0.485869	-3.041293	-1.855897
H	1.150384	0.413291	-2.468899
H	0.563132	2.487177	1.220853
H	2.304339	-1.966899	1.015512
H	3.416831	-0.205204	-1.769215
H	2.845180	1.888174	1.918469

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	1.730958
O2	C6	1.402537
O2	H37	0.970004
N3	C9	1.445569
N3	C15	1.338279
N3	N4	1.337441
N4	C18	1.312614
N5	C18	1.345624
N5	C15	1.309796
C6	C7	1.567637
C6	C8	1.559761
C6	C9	1.546214
C7	C10	1.534519
C7	C11	1.533703
C7	C12	1.532802
C8	C13	1.532260
C8	H23	1.093951
C8	H22	1.090840
C9	H24	1.090186
C9	H25	1.089481
C10	H26	1.091689
C10	H28	1.091363
C10	H27	1.087686
C11	H31	1.091630
C11	H29	1.090914
C11	H30	1.089255
C12	H32	1.091536
C12	H33	1.091009
C12	H34	1.090983
C13	C14	1.505654
C13	H36	1.094024
C13	H35	1.089894
C14	C16	1.391957
C14	C17	1.390555
C15	H38	1.079508
C16	C19	1.384424
C16	H39	1.083947
C17	C20	1.386196
C17	H40	1.082609
C18	H41	1.078356
C19	C21	1.384937
C19	H42	1.080985
C20	C21	1.384335
C20	H43	1.081377

Total SCF energy

	Value	Units
Total Energy	-1322.71129511	Eh
Nuclear Repulsion	1945.87028885	Eh
Electronic Energy	-3268.58158396	Eh
One Electron Energy	-5673.60065449	Eh
Two Electron Energy	2405.01907053	Eh
Potential Energy	-2640.90386725	Eh
Kinetic Energy	1318.19257214	Eh
Virial Ratio	2.00342797
Dispersion correction	-0.027918181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.98073	43.31401	-1.66672
y	5.25055	-5.29555	-0.04500
z	-4.29992	3.60039	-0.69953
μ [Debye]			4.59588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71129511	Eh
Final Single Point Energy	-1322.73921329
Nuclear Repulsion	1945.87028885	Eh
Dispersion correction	-0.027918181	Eh

Report data

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