triticonazole_Z_CONF44_water

Title:	triticonazole_Z_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432647
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_CONF44_water
Cl	5.962334	0.176732	-0.205419
O	-2.613719	0.131872	1.691291
N	-2.242937	-1.822388	-0.417032
N	-2.380816	-2.688038	0.590163
N	-0.680842	-3.301204	-0.742149
C	-3.096215	1.891347	-0.000471
C	-2.423965	0.534064	0.359873
C	-2.388331	2.258140	-1.310113
C	-0.976121	0.764501	-0.032137
C	-0.940379	1.767294	-1.152003
C	-3.007149	-0.603490	-0.502857
C	-2.752524	2.927179	1.073722
C	-4.609764	1.818672	-0.147315
C	0.028916	0.139925	0.589421
C	1.467139	0.204350	0.342663
C	-1.220100	-2.193520	-1.187680
C	2.308865	-0.453040	1.248053
C	2.069501	0.852283	-0.741420
C	-1.429576	-3.552121	0.348072
C	3.683744	-0.465297	1.094478
C	3.444452	0.848271	-0.910227
C	4.244609	0.189734	0.009365
H	-2.440903	3.329040	-1.510040
H	-2.868335	1.762715	-2.157393
H	-0.263970	2.590538	-0.908497
H	-0.567429	1.330550	-2.082184
H	-3.037479	-0.315600	-1.552127
H	-4.029198	-0.824543	-0.198146
H	-1.678184	3.016042	1.253904
H	-3.106931	3.911311	0.763148
H	-3.233226	2.704807	2.028383
H	-5.014927	2.810142	-0.357860
H	-4.924875	1.167764	-0.964016
H	-5.084464	1.463176	0.769622
H	-2.125914	0.731751	2.267080
H	-0.238811	-0.527458	1.404211
H	-0.917879	-1.645327	-2.066336
H	1.876311	-0.970377	2.095557
H	1.477512	1.359646	-1.486771
H	-1.273606	-4.410499	0.982889
H	4.306714	-0.981926	1.811780
H	3.882921	1.353474	-1.760015

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	1.731150
O2	C7	1.403723
O2	H35	0.964024
N3	C11	1.441214
N3	N4	1.335216
N3	C16	1.333354
N4	C19	1.307710
N5	C16	1.310061
N5	C19	1.346159
C6	C12	1.531327
C6	C13	1.522391
C6	C8	1.533232
C6	C7	1.556915
C7	C11	1.542218
C7	C9	1.517572
C8	H24	1.092581
C8	H23	1.090670
C8	C10	1.537041
C9	C10	1.503653
C9	C14	1.336611
C10	H26	1.093194
C10	H25	1.092957
C11	H27	1.088471
C11	H28	1.089173
C12	H29	1.092963
C12	H30	1.091135
C12	H31	1.091742
C13	H34	1.092012
C13	H32	1.091558
C13	H33	1.090861
C14	H36	1.086720
C14	C15	1.460659
C15	C18	1.399247
C15	C17	1.400141
C16	H37	1.078837
C17	C20	1.383484
C17	H38	1.083053
C18	C21	1.385281
C18	H39	1.078618
C19	H40	1.078950
C20	C22	1.386039
C20	H41	1.081443
C21	C22	1.385486
C21	H42	1.081492

Solvation input


CPCM Dielectric	-0.03825000Eh
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	-1359.61909100	Eh
Nuclear Repulsion	1951.69493603	Eh
Electronic Energy	-3311.31402703	Eh
One Electron Energy	-5734.41176585	Eh
Two Electron Energy	2423.09773882	Eh
Potential Energy	-2714.63311725	Eh
Kinetic Energy	1355.01402625	Eh
Virial Ratio	2.00339854
Dispersion correction	-0.023796975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.44410	34.16702	-1.27709
y	16.46364	-13.96155	2.50208
z	-1.21635	0.31429	-0.90207
μ [Debye]			7.49943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.619091	Eh
Final Single Point Energy	-1359.64288797
CPCM Dielectric	-0.03825	Eh
Nuclear Repulsion	1951.69493603	Eh
Dispersion correction	-0.023796975	Eh

Report data

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