triticonazole_E_CONF35_water

Title:	triticonazole_E_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205615
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triticonazole_E_CONF35_water
O	0.801662	0.501339	-1.231307
N	1.087631	-2.359358	-0.739999
N	1.002347	-3.104126	0.365399
N	-0.706129	-3.558154	-1.016985
C	3.102014	0.874778	-0.352290
C	1.802292	0.002772	-0.385612
C	3.853726	0.295705	0.861086
C	1.469975	-0.043264	1.090683
C	2.772069	-0.254794	1.815874
C	2.141472	-1.392289	-0.928438
C	2.729504	2.335449	-0.086541
C	3.921315	0.810353	-1.634055
C	0.339174	0.284013	1.716647
C	0.062436	-2.632783	-1.545871
C	-0.084611	-3.801709	0.152349
H	4.469888	1.058457	1.338144
H	4.534886	-0.498032	0.547687
H	2.768521	0.244962	2.785393
H	2.930213	-1.318879	2.012755
H	3.037490	-1.798967	-0.462340
H	2.335669	-1.326448	-1.998955
H	2.135644	2.462660	0.820350
H	3.637304	2.927368	0.038457
H	2.175287	2.775570	-0.917680
H	4.790602	1.465921	-1.551496
H	4.299609	-0.190322	-1.847390
H	3.343002	1.144648	-2.497476
H	0.414699	1.291883	-0.840007
H	-0.078112	-2.156733	-2.502669
H	-0.436386	-4.528092	0.867952
C	-0.970111	0.663393	1.150986
C	-3.437264	1.489248	0.153339
C	-1.727572	-0.172904	0.333515
C	-1.496958	1.914659	1.478005
C	-2.718831	2.337632	0.980683
C	-2.955151	0.230953	-0.168714
H	-1.369947	-1.163886	0.097022
H	-0.937931	2.579078	2.124952
H	-3.100146	3.316432	1.236518
H	-3.526946	-0.432924	-0.802683
Cl	-4.967374	2.005258	-0.476030
H	0.396467	0.366676	2.799651

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C6	1.401795
O1	H28	0.963232
N2	C10	1.442675
N2	N3	1.335611
N2	C14	1.332372
N3	C15	1.309003
N4	C15	1.346457
N4	C14	1.314049
C5	C6	1.565497
C5	C7	1.540350
C5	C11	1.530668
C5	C12	1.522605
C6	C10	1.534894
C6	C8	1.513936
C7	C9	1.544232
C7	H17	1.091887
C7	H16	1.090427
C8	C9	1.505356
C8	C13	1.333286
C9	H19	1.093640
C9	H18	1.090750
C10	H21	1.089979
C10	H20	1.088799
C11	H24	1.091630
C11	H22	1.091469
C11	H23	1.090914
C12	H25	1.091900
C12	H27	1.091648
C12	H26	1.090857
C13	C31	1.475848
C13	H42	1.087664
C14	H29	1.077887
C15	H30	1.078641
C31	C34	1.396487
C31	C33	1.393341
C32	Cl41	1.733092
C32	C35	1.385785
C32	C36	1.385445
C33	C36	1.386465
C33	H37	1.079755
C34	C35	1.385355
C34	H38	1.082822
C35	H39	1.081158
C36	H40	1.081480

Solvation input


CPCM Dielectric	-0.02817046Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000
Cl	2.3800

Total SCF energy

	Value	Units
Total Energy	-1359.60920276	Eh
Nuclear Repulsion	1996.56845598	Eh
Electronic Energy	-3356.17765874	Eh
One Electron Energy	-5824.33697081	Eh
Two Electron Energy	2468.15931208	Eh
Potential Energy	-2714.59975145	Eh
Kinetic Energy	1354.99054870	Eh
Virial Ratio	2.00340862
Dispersion correction	-0.025549983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.87352	-34.41563	2.45789
y	3.41176	-1.98534	1.42642
z	1.73902	-1.42876	0.31026
μ [Debye]			7.26624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.60920276	Eh
Final Single Point Energy	-1359.63475274
CPCM Dielectric	-0.02817046	Eh
Nuclear Repulsion	1996.56845598	Eh
Dispersion correction	-0.025549983	Eh

Report data

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