triticonazole_Z_CONF29_water

Title:	triticonazole_Z_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432653
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triticonazole_Z_CONF29_water
Cl	5.879533	-0.039372	-0.354132
O	-2.607482	0.335694	1.717836
N	-2.116430	-1.798889	-0.259789
N	-1.151554	-2.118901	-1.125807
N	-1.050063	-3.445415	0.679655
C	-3.175324	1.879628	-0.153083
C	-2.458829	0.593225	0.344146
C	-2.402522	2.179579	-1.444647
C	-1.004311	0.857703	0.016590
C	-0.942325	1.832198	-1.128370
C	-2.950775	-0.639841	-0.456483
C	-2.956182	3.009089	0.855701
C	-4.671596	1.715028	-0.390824
C	-0.012209	0.244146	0.666945
C	1.423233	0.258511	0.397583
C	-2.033164	-2.586739	0.812849
C	2.084259	1.185520	-0.415012
C	2.196467	-0.750821	0.984095
C	-0.543784	-3.105381	-0.520502
C	3.448122	1.099895	-0.643568
C	3.558072	-0.853823	0.760938
C	4.176761	0.076397	-0.059344
H	-2.523110	3.218458	-1.754327
H	-2.775902	1.565852	-2.267803
H	-0.397209	2.731749	-0.832952
H	-0.412616	1.422288	-1.992059
H	-2.975609	-0.446857	-1.526383
H	-3.967291	-0.895807	-0.152590
H	-1.904381	3.156090	1.109014
H	-3.324428	3.948263	0.439184
H	-3.495847	2.834537	1.787069
H	-5.109623	2.668844	-0.690186
H	-4.899337	0.998488	-1.180983
H	-5.195673	1.395302	0.513527
H	-3.539172	0.173282	1.906415
H	-0.290168	-0.425536	1.474987
H	-2.713612	-2.522946	1.646189
H	1.549217	2.001231	-0.875851
H	1.719306	-1.480603	1.626222
H	0.296254	-3.610732	-0.970522
H	3.934407	1.830722	-1.275114
H	4.126091	-1.650394	1.221839

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	C22	1.731974
O2	C7	1.405505
O2	H35	0.964358
N3	N4	1.335433
N3	C11	1.441601
N3	C16	1.333489
N4	C19	1.307257
N5	C19	1.346224
N5	C16	1.312080
C6	C12	1.530147
C6	C13	1.523957
C6	C8	1.534709
C6	C7	1.554167
C7	C11	1.550313
C7	C9	1.514221
C8	H24	1.092547
C8	H23	1.090740
C8	C10	1.533910
C9	C14	1.335545
C9	C10	1.504798
C10	H25	1.092527
C10	H26	1.092967
C11	H27	1.087449
C11	H28	1.091409
C12	H29	1.091816
C12	H30	1.091393
C12	H31	1.090483
C13	H34	1.093038
C13	H32	1.091444
C13	H33	1.090709
C14	C15	1.460567
C14	H36	1.085664
C15	C17	1.398789
C15	C18	1.400228
C16	H37	1.077745
C17	C20	1.385529
C17	H38	1.078901
C18	C21	1.383610
C18	H39	1.082863
C19	H40	1.078685
C20	H41	1.081403
C20	C22	1.385561
C21	H42	1.081481
C21	C22	1.385983

Solvation input


CPCM Dielectric	-0.03672703Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1359.61706703	Eh
Nuclear Repulsion	1962.48885435	Eh
Electronic Energy	-3322.10592138	Eh
One Electron Energy	-5756.51678618	Eh
Two Electron Energy	2434.41086480	Eh
Potential Energy	-2714.62460483	Eh
Kinetic Energy	1355.00753780	Eh
Virial Ratio	2.00340185
Dispersion correction	-0.024414543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.81763	34.72169	-3.09593
y	15.77988	-14.27330	1.50658
z	-1.11802	0.76570	-0.35232
μ [Debye]			8.79723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.61706703	Eh
Final Single Point Energy	-1359.64148157
CPCM Dielectric	-0.03672703	Eh
Nuclear Repulsion	1962.48885435	Eh
Dispersion correction	-0.024414543	Eh

Report data

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