triticonazole_Z_CONF28_gas

Title:	triticonazole_Z_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205595
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

42
triticonazole_Z_CONF28_gas
Cl	6.511110	1.752747	0.066101
O	-1.711713	-0.580049	1.570882
N	-2.996738	-2.214809	-0.535580
N	-3.476991	-2.538603	0.667485
N	-4.784772	-3.387886	-0.932783
C	-2.658711	0.969270	-0.120274
C	-1.678084	-0.191496	0.233507
C	-2.043244	1.523840	-1.410070
C	-0.327712	0.421091	-0.115316
C	-0.523982	1.439659	-1.205941
C	-1.780118	-1.440955	-0.677576
C	-2.569068	2.026402	0.986441
C	-4.123817	0.589877	-0.301047
C	0.784391	0.068141	0.532390
C	2.161656	0.522996	0.358066
C	-3.788707	-2.734548	-1.478971
C	2.611541	1.368473	-0.660801
C	3.113800	0.071080	1.278143
C	-4.551525	-3.237952	0.382444
C	3.939678	1.747515	-0.751317
C	4.443852	0.439615	1.200814
C	4.853220	1.282883	0.180640
H	-2.379924	2.540991	-1.616037
H	-2.352542	0.922339	-2.270040
H	-0.113925	2.406150	-0.900342
H	-0.007164	1.166642	-2.130107
H	-0.931620	-2.085718	-0.438738
H	-1.694553	-1.173423	-1.730833
H	-3.118151	2.920429	0.685162
H	-3.004747	1.666182	1.916987
H	-1.543258	2.324872	1.207581
H	-4.522694	0.076119	0.574508
H	-4.721745	1.492305	-0.441817
H	-4.298741	-0.039685	-1.173402
H	-2.411605	-1.240560	1.687580
H	0.657107	-0.653216	1.333797
H	-3.606312	-2.611079	-2.535633
H	1.931131	1.737328	-1.412015
H	2.801077	-0.587973	2.078683
H	-5.184378	-3.650566	1.152042
H	4.263911	2.401284	-1.549213
H	5.157124	0.074471	1.926639

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	1.726989
O2	C7	1.393082
O2	H35	0.969403
N3	C11	1.448854
N3	C16	1.336911
N3	N4	1.335234
N4	C19	1.313378
N5	C19	1.344138
N5	C16	1.310465
C6	C7	1.560182
C6	C12	1.533096
C6	C8	1.532945
C6	C13	1.524189
C7	C11	1.549720
C7	C9	1.523301
C8	C10	1.535224
C8	H24	1.094083
C8	H23	1.091042
C9	C10	1.505146
C9	C14	1.334492
C10	H26	1.093491
C10	H25	1.093454
C11	H27	1.092113
C11	H28	1.090067
C12	H29	1.091579
C12	H31	1.090997
C12	H30	1.088802
C13	H33	1.091655
C13	H32	1.090709
C13	H34	1.089931
C14	C15	1.460870
C14	H36	1.085730
C15	C18	1.399053
C15	C17	1.398327
C16	H37	1.079373
C17	C20	1.384129
C17	H38	1.078580
C18	C21	1.382330
C18	H39	1.083056
C19	H40	1.078441
C20	C22	1.385275
C20	H41	1.081286
C21	C22	1.385438
C21	H42	1.081161

Total SCF energy

	Value	Units
Total Energy	-1359.59935353	Eh
Nuclear Repulsion	1896.14430799	Eh
Electronic Energy	-3255.74366151	Eh
One Electron Energy	-5622.91636006	Eh
Two Electron Energy	2367.17269855	Eh
Potential Energy	-2714.58518067	Eh
Kinetic Energy	1354.98582715	Eh
Virial Ratio	2.00340485
Dispersion correction	-0.022781884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.07186	31.67519	-0.39667
y	4.53018	-4.31330	0.21688
z	-3.13716	2.34060	-0.79656
μ [Debye]			2.32806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.59935353	Eh
Nuclear Repulsion	1896.14430799	Eh
Dispersion correction	-0.022781884	Eh

Report data

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