tebuconazole_CONF42_water

Title:	tebuconazole_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466824
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C16H23ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tebuconazole_CONF42_water
Cl	-4.910906	-3.194660	-1.386163
O	2.070668	1.058023	1.688939
N	1.255588	2.858377	-0.104376
N	0.074558	2.909275	-0.749613
N	0.084825	4.268546	0.948664
C	2.178773	0.607679	0.352691
C	3.477691	-0.248706	0.169370
C	0.901586	-0.157519	-0.103442
C	2.294608	1.906628	-0.468436
C	3.310030	-1.613222	0.849231
C	3.781353	-0.477019	-1.314126
C	4.693387	0.434640	0.805378
C	-0.011902	-0.654243	1.019832
C	-1.239014	-1.300231	0.444870
C	1.270177	3.674161	0.924318
C	-2.337353	-0.525203	0.078675
C	-1.297893	-2.672603	0.223136
C	-0.628989	3.772698	-0.090856
C	-3.467162	-1.096713	-0.485938
C	-2.419337	-3.264704	-0.340499
C	-3.497458	-2.467503	-0.689464
H	1.181593	-1.006689	-0.728189
H	0.298439	0.476954	-0.754865
H	3.245543	2.410351	-0.305912
H	2.190325	1.716602	-1.532813
H	4.237333	-2.180871	0.754879
H	2.519751	-2.215734	0.399960
H	3.101708	-1.528172	1.918219
H	4.049221	0.446043	-1.830537
H	2.948194	-0.930978	-1.852366
H	4.632496	-1.152826	-1.412635
H	5.578252	-0.183589	0.644427
H	4.911572	1.411232	0.370708
H	4.584360	0.562701	1.881967
H	-0.316658	0.182084	1.651214
H	0.510992	-1.368220	1.661038
H	2.019312	0.301833	2.284312
H	2.086170	3.853236	1.603897
H	-2.314234	0.546958	0.238344
H	-0.455596	-3.296421	0.497861
H	-1.634331	4.075158	-0.329427
H	-4.312229	-0.479195	-0.758940
H	-2.448246	-4.334168	-0.499809
H	-0.211794	4.969563	1.618482

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.735506
O2	C6	1.414233
O2	H37	0.963810
N3	C9	1.455310
N3	C15	1.312984
N3	N4	1.346757
N4	C18	1.294001
N5	C18	1.354990
N5	H44	1.013935
N5	C15	1.326252
C6	C9	1.541083
C6	C7	1.566585
C6	C8	1.557174
C7	C12	1.532770
C7	C11	1.531371
C7	C10	1.533697
C8	H23	1.091189
C8	C13	1.530666
C8	H22	1.090781
C9	H24	1.088314
C9	H25	1.086224
C10	H26	1.091338
C10	H28	1.092413
C10	H27	1.090599
C11	H31	1.091267
C11	H30	1.090841
C11	H29	1.091090
C12	H33	1.090997
C12	H34	1.089647
C12	H32	1.091375
C13	H36	1.092852
C13	C14	1.501228
C13	H35	1.091312
C14	C16	1.393239
C14	C17	1.391416
C15	H38	1.076912
C16	H39	1.084231
C16	C19	1.386319
C17	C20	1.387770
C17	H40	1.083553
C18	H41	1.076620
C19	C21	1.386148
C19	H42	1.081664
C20	H43	1.081651
C20	C21	1.385515

Solvation input


CPCM Dielectric	-0.11948973Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1323.18406051	Eh
Nuclear Repulsion	1851.72846399	Eh
Electronic Energy	-3174.91252450	Eh
One Electron Energy	-5464.85199611	Eh
Two Electron Energy	2289.93947162	Eh
Potential Energy	-2641.67596260	Eh
Kinetic Energy	1318.49190209	Eh
Virial Ratio	2.00355873

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	40.80029	-37.90321	2.89708
y	6.65731	0.04289	6.70020
z	6.98059	-4.83953	2.14106
μ [Debye]			19.33603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.18406051	Eh
Dispersion correction	-0.02405166	Eh
Final Single Point Energy	-1323.20811217	Eh
CPCM Dielectric	-0.11948973	Eh
Nuclear Repulsion	1851.72846399	Eh

Report data

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