triticonazole_Z_CONF5_water

Title:	triticonazole_Z_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205550
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

42
triticonazole_Z_CONF5_water
Cl	5.950884	0.102049	-0.240002
O	-2.675576	0.256910	1.662725
N	-2.192189	-1.829272	-0.356022
N	-2.191384	-2.449719	0.830892
N	-0.637711	-3.341692	-0.513247
C	-3.137304	1.865413	-0.099210
C	-2.444950	0.538594	0.306164
C	-2.403365	2.218030	-1.399520
C	-0.987556	0.790599	-0.056266
C	-0.944898	1.792904	-1.177222
C	-2.965290	-0.630145	-0.565536
C	-2.852894	2.936236	0.957325
C	-4.644174	1.750328	-0.291317
C	0.017557	0.174192	0.572364
C	1.456830	0.223847	0.325259
C	-1.247922	-2.356803	-1.130581
C	2.085393	0.993667	-0.660153
C	2.274089	-0.580778	1.129338
C	-1.246878	-3.346499	0.683388
C	3.459729	0.960563	-0.832891
C	3.647180	-0.626831	0.967898
C	4.233670	0.149287	-0.019091
H	-2.493085	3.278412	-1.637653
H	-2.835104	1.674638	-2.243205
H	-0.327467	2.649397	-0.895047
H	-0.499983	1.381342	-2.086721
H	-2.910648	-0.395629	-1.626582
H	-4.006494	-0.845785	-0.327572
H	-1.788477	3.047704	1.174062
H	-3.214195	3.902895	0.602090
H	-3.361223	2.725540	1.898285
H	-4.916463	1.087416	-1.113726
H	-5.136843	1.387338	0.612856
H	-5.067641	2.729759	-0.520503
H	-2.520331	-0.685639	1.824760
H	-0.244588	-0.486193	1.394536
H	-1.051928	-2.007937	-2.131876
H	1.517170	1.632463	-1.317618
H	1.823250	-1.191784	1.901619
H	-0.996474	-4.036062	1.473951
H	3.918875	1.565244	-1.603052
H	4.248563	-1.261930	1.603812

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	1.732010
O2	C7	1.404561
O2	H35	0.968894
N3	C11	1.442043
N3	N4	1.339298
N3	C16	1.330365
N4	C19	1.310749
N5	C19	1.342774
N5	C16	1.312808
C6	C7	1.550526
C6	C8	1.534214
C6	C12	1.530953
C6	C13	1.523419
C7	C11	1.548084
C7	C9	1.522780
C8	C10	1.535342
C8	H24	1.092464
C8	H23	1.090489
C9	C10	1.504320
C9	C14	1.336183
C10	H26	1.092941
C10	H25	1.092897
C11	H28	1.089602
C11	H27	1.088027
C12	H29	1.091963
C12	H30	1.091403
C12	H31	1.090044
C13	H33	1.091794
C13	H34	1.091392
C13	H32	1.090848
C14	C15	1.461175
C14	H36	1.086644
C15	C18	1.400670
C15	C17	1.399554
C16	H37	1.078292
C17	C20	1.385545
C17	H38	1.078517
C18	C21	1.383316
C18	H39	1.083052
C19	H40	1.078512
C20	C22	1.385433
C20	H41	1.081481
C21	C22	1.385813
C21	H42	1.081387

Solvation input


CPCM Dielectric	-0.03244304Eh
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	-1359.61993879	Eh
Nuclear Repulsion	1957.33229459	Eh
Electronic Energy	-3316.95223337	Eh
One Electron Energy	-5745.65130174	Eh
Two Electron Energy	2428.69906836	Eh
Potential Energy	-2714.62246985	Eh
Kinetic Energy	1355.00253106	Eh
Virial Ratio	2.00340767
Dispersion correction	-0.023926698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.03091	34.43930	-1.59161
y	15.00101	-14.07127	0.92974
z	-2.43065	0.87381	-1.55684
μ [Debye]			6.13272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.61993879	Eh
CPCM Dielectric	-0.03244304	Eh
Nuclear Repulsion	1957.33229459	Eh
Dispersion correction	-0.023926698	Eh

Report data

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