triticonazole_E_CONF1_water

Title:	triticonazole_E_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205632
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_CONF1_water
O	1.309194	0.803657	-1.368184
N	0.710132	-1.899444	-0.444803
N	-0.271185	-1.568967	-1.294014
N	-1.045096	-2.953072	0.285008
C	3.533067	0.702933	-0.443247
C	2.072689	0.175292	-0.374333
C	4.109459	0.239108	0.898239
C	1.692973	0.450205	1.074093
C	2.961617	0.395717	1.901981
C	2.040141	-1.356070	-0.588936
C	3.512027	2.233828	-0.487074
C	4.331668	0.186773	-1.632657
C	0.502602	0.658377	1.638112
C	0.228068	-2.708567	0.495307
C	-1.301212	-2.217456	-0.809856
H	4.991149	0.816975	1.178422
H	4.431072	-0.803113	0.835032
H	3.066259	1.313607	2.483305
H	2.936012	-0.423463	2.623103
H	2.675826	-1.878278	0.123991
H	2.396122	-1.601457	-1.589485
H	4.528070	2.616493	-0.374868
H	3.124932	2.610714	-1.433488
H	2.910212	2.671876	0.311924
H	5.316097	0.658239	-1.652134
H	4.500351	-0.890408	-1.594769
H	3.842285	0.419862	-2.580125
H	0.485351	0.311616	-1.500289
H	0.834556	-3.107461	1.292938
H	-2.271377	-2.164656	-1.277466
C	-0.845478	0.734182	1.048516
C	-3.450851	0.805077	0.060024
C	-1.195561	1.601881	0.013628
C	-1.852031	-0.053960	1.608800
C	-3.146857	-0.034140	1.119040
C	-2.487206	1.634863	-0.489074
H	-0.458548	2.273537	-0.401499
H	-1.616620	-0.711210	2.436018
H	-3.904644	-0.668284	1.558435
H	-2.736685	2.311496	-1.295225
Cl	-5.065861	0.834311	-0.570846
H	0.504706	0.742313	2.723454

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	1.401965
O1	H28	0.968645
N2	C10	1.443937
N2	N3	1.339163
N2	C14	1.330741
N3	C15	1.309925
N4	C15	1.343672
N4	C14	1.313375
C5	C6	1.554303
C5	C7	1.531975
C5	C11	1.531667
C5	C12	1.522787
C6	C10	1.546668
C6	C8	1.522399
C7	C9	1.532829
C7	H17	1.092545
C7	H16	1.090784
C8	C9	1.515858
C8	C13	1.333580
C9	H19	1.091663
C9	H18	1.091517
C10	H21	1.089970
C10	H20	1.088605
C11	H24	1.092001
C11	H22	1.091497
C11	H23	1.089764
C12	H25	1.091678
C12	H27	1.091569
C12	H26	1.090967
C13	C31	1.473326
C13	H42	1.088585
C14	H29	1.078499
C15	H30	1.078270
C31	C34	1.395792
C31	C33	1.395153
C32	Cl41	1.734102
C32	C36	1.385159
C32	C35	1.384995
C33	C36	1.386414
C33	H37	1.080111
C34	C35	1.384497
C34	H38	1.082444
C35	H39	1.081410
C36	H40	1.081643

Solvation input


CPCM Dielectric	-0.02755836Eh
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	-1359.61070723	Eh
Nuclear Repulsion	2036.07006201	Eh
Electronic Energy	-3395.68076924	Eh
One Electron Energy	-5903.55561063	Eh
Two Electron Energy	2507.87484138	Eh
Potential Energy	-2714.61478150	Eh
Kinetic Energy	1355.00407427	Eh
Virial Ratio	2.00339972
Dispersion correction	-0.027219215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.32212	-37.68312	2.63901
y	3.16268	-3.71410	-0.55142
z	2.49874	-1.38431	1.11442
μ [Debye]			7.41506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.61070723	Eh
Final Single Point Energy	-1359.63792645
CPCM Dielectric	-0.02755836	Eh
Nuclear Repulsion	2036.07006201	Eh
Dispersion correction	-0.027219215	Eh

Report data

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