triticonazole_Z_CONF2_gas

Title:	triticonazole_Z_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432673
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triticonazole_Z_CONF2_gas
Cl	5.914256	0.134718	-0.416978
O	-2.771803	0.289339	1.617945
N	-2.113853	-1.836108	-0.290989
N	-2.272418	-2.431951	0.896500
N	-0.632924	-3.427922	-0.253953
C	-3.133979	1.857642	-0.183143
C	-2.434497	0.555092	0.292115
C	-2.286667	2.251872	-1.399142
C	-0.957440	0.845971	0.038525
C	-0.843765	1.945997	-0.985431
C	-2.851806	-0.638581	-0.607365
C	-2.999770	2.924323	0.908963
C	-4.609937	1.690207	-0.522372
C	0.020203	0.151917	0.623020
C	1.461358	0.215044	0.372732
C	-1.120813	-2.434006	-0.956682
C	2.140074	1.359208	-0.049466
C	2.210854	-0.949394	0.562767
C	-1.365493	-3.382198	0.873194
C	3.503861	1.340253	-0.289060
C	3.571576	-0.985833	0.318921
C	4.214211	0.164652	-0.109986
H	-2.429882	3.297706	-1.675252
H	-2.572702	1.664176	-2.276834
H	-0.397857	2.836940	-0.535943
H	-0.200298	1.676855	-1.827139
H	-2.680857	-0.421677	-1.661162
H	-3.912892	-0.854026	-0.475422
H	-1.973928	3.044769	1.259748
H	-3.334865	3.888582	0.521825
H	-3.609636	2.682970	1.777658
H	-5.054777	2.658956	-0.755535
H	-4.776895	1.050408	-1.390807
H	-5.162679	1.272453	0.320657
H	-2.664232	-0.653153	1.807740
H	-0.265265	-0.606148	1.347365
H	-0.791544	-2.118429	-1.934354
H	1.611707	2.293054	-0.171594
H	1.711549	-1.855078	0.885158
H	-1.238186	-4.068607	1.695459
H	4.012913	2.239140	-0.608405
H	4.128278	-1.901689	0.460809

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	1.727800
O2	C7	1.393637
O2	H35	0.967411
N3	C11	1.441783
N3	N4	1.338022
N3	C16	1.336697
N4	C19	1.313783
N5	C16	1.311386
N5	C19	1.345068
C6	C12	1.532487
C6	C13	1.523668
C6	C8	1.533626
C6	C7	1.552991
C7	C11	1.551795
C7	C9	1.526635
C8	H24	1.094324
C8	H23	1.091108
C8	C10	1.531889
C9	C10	1.507138
C9	C14	1.333841
C10	H26	1.093142
C10	H25	1.093002
C11	H27	1.089385
C11	H28	1.090747
C12	H29	1.090830
C12	H30	1.091769
C12	H31	1.088494
C13	H34	1.091210
C13	H32	1.091202
C13	H33	1.091511
C14	H36	1.086660
C14	C15	1.464089
C15	C17	1.395714
C15	C18	1.397774
C16	H37	1.078819
C17	C20	1.384803
C17	H38	1.079887
C18	H39	1.083284
C18	C21	1.382879
C19	H40	1.078649
C20	C22	1.385172
C20	H41	1.081255
C21	C22	1.385842
C21	H42	1.081130

Total SCF energy

	Value	Units
Total Energy	-1359.60074841	Eh
Nuclear Repulsion	1958.54734180	Eh
Electronic Energy	-3318.14809021	Eh
One Electron Energy	-5747.75713972	Eh
Two Electron Energy	2429.60904951	Eh
Potential Energy	-2714.58878857	Eh
Kinetic Energy	1354.98804017	Eh
Virial Ratio	2.00340424
Dispersion correction	-0.024253280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.74274	34.66989	-1.07285
y	14.86259	-14.27931	0.58328
z	-2.41768	1.53348	-0.88420
μ [Debye]			3.83217

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.60074841	Eh
Final Single Point Energy	-1359.62500169
Nuclear Repulsion	1958.5473418	Eh
Dispersion correction	-0.024253280	Eh

Report data

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