triticonazole_E_CONF2_gas

Title:	triticonazole_E_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205660
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

42
triticonazole_E_CONF2_gas
O	1.287895	0.781153	-1.347424
N	0.725791	-1.930598	-0.428626
N	-0.260569	-1.587317	-1.264949
N	-1.023131	-3.006281	0.285221
C	3.511760	0.711957	-0.444108
C	2.057994	0.162183	-0.368263
C	4.108879	0.258012	0.892017
C	1.688677	0.424819	1.086899
C	2.964682	0.385713	1.906012
C	2.045194	-1.371746	-0.585894
C	3.458886	2.242845	-0.488437
C	4.305369	0.212083	-1.644611
C	0.500639	0.631822	1.653223
C	0.249112	-2.772506	0.493845
C	-1.290482	-2.252381	-0.797169
H	4.980627	0.852993	1.168127
H	4.459051	-0.775755	0.824131
H	3.059553	1.301759	2.492060
H	2.962182	-0.436585	2.625389
H	2.698514	-1.882985	0.120795
H	2.392153	-1.604814	-1.593399
H	4.469227	2.647521	-0.404212
H	3.033008	2.602168	-1.423575
H	2.865943	2.665111	0.324902
H	4.502843	-0.860685	-1.605416
H	3.787554	0.429918	-2.579670
H	5.276881	0.707334	-1.684659
H	0.492031	0.256533	-1.524206
H	0.858358	-3.189728	1.280827
H	-2.265135	-2.184410	-1.253070
C	-0.845007	0.719807	1.058125
C	-3.442649	0.848188	0.052630
C	-1.179210	1.629665	0.055887
C	-1.858017	-0.086774	1.574772
C	-3.147989	-0.038182	1.074879
C	-2.466257	1.691704	-0.452459
H	-0.426746	2.302541	-0.328382
H	-1.632420	-0.788343	2.367732
H	-3.913633	-0.688487	1.474583
H	-2.709537	2.399671	-1.232759
Cl	-5.047457	0.913181	-0.588953
H	0.504566	0.726232	2.738130

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	1.391019
O1	H28	0.969473
N2	C10	1.441483
N2	N3	1.337978
N2	C14	1.336781
N3	C15	1.312192
N4	C15	1.345886
N4	C14	1.310258
C5	C6	1.556098
C5	C11	1.532442
C5	C7	1.532269
C5	C12	1.523449
C6	C10	1.549343
C6	C8	1.524096
C7	C9	1.534171
C7	H17	1.093574
C7	H16	1.090955
C8	C9	1.516794
C8	C13	1.332294
C9	H19	1.092558
C9	H18	1.091601
C10	H21	1.090765
C10	H20	1.089771
C11	H22	1.091625
C11	H24	1.091517
C11	H23	1.088562
C12	H25	1.091496
C12	H27	1.091198
C12	H26	1.090834
C13	C31	1.473990
C13	H42	1.089014
C14	H29	1.079164
C15	H30	1.078153
C31	C33	1.394279
C31	C34	1.394162
C32	Cl41	1.729526
C32	C36	1.385632
C32	C35	1.384727
C33	C36	1.385191
C33	H37	1.080105
C34	C35	1.384298
C34	H38	1.082533
C35	H39	1.081143
C36	H40	1.081328

Total SCF energy

	Value	Units
Total Energy	-1359.59456822	Eh
Nuclear Repulsion	2035.49225315	Eh
Electronic Energy	-3395.08682137	Eh
One Electron Energy	-5902.12228179	Eh
Two Electron Energy	2507.03546042	Eh
Potential Energy	-2714.59098065	Eh
Kinetic Energy	1354.99641243	Eh
Virial Ratio	2.00339348
Dispersion correction	-0.027204020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.13052	-38.32545	1.80507
y	3.01842	-3.26705	-0.24863
z	2.41212	-1.80082	0.61130
μ [Debye]			4.88513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.59456822	Eh
Nuclear Repulsion	2035.49225315	Eh
Dispersion correction	-0.027204020	Eh

Report data

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