triticonazole_Z_CONF18_gas

Title:	triticonazole_Z_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205602
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triticonazole_Z_CONF18_gas
Cl	6.477548	1.880235	0.044823
O	-1.644917	-0.704848	1.561684
N	-3.091287	-2.207664	-0.525651
N	-3.530081	-2.542233	0.690244
N	-4.951754	-3.282304	-0.865792
C	-2.544202	0.945725	-0.059228
C	-1.628671	-0.284672	0.234197
C	-1.945149	1.490142	-1.362308
C	-0.259814	0.262475	-0.139404
C	-0.427719	1.267332	-1.247975
C	-1.840615	-1.498163	-0.705522
C	-2.345314	1.971587	1.062139
C	-4.036096	0.662784	-0.188796
C	0.841228	-0.075071	0.533092
C	2.208890	0.407828	0.350052
C	-3.952148	-2.661292	-1.442513
C	3.093544	0.305391	1.427852
C	2.701565	0.960610	-0.834402
C	-4.651129	-3.178930	0.440111
C	4.398136	0.756042	1.347768
C	4.006952	1.411460	-0.932577
C	4.849817	1.314118	0.162275
H	-2.200273	2.539588	-1.516790
H	-2.350059	0.950834	-2.223557
H	0.103673	2.191350	-1.005481
H	-0.010019	0.918681	-2.196340
H	-1.019719	-2.196256	-0.527163
H	-1.791722	-1.202355	-1.753668
H	-1.295422	2.214339	1.232340
H	-2.863660	2.897900	0.807418
H	-2.749907	1.612671	2.007179
H	-4.282867	0.056383	-1.060239
H	-4.433499	0.163887	0.696104
H	-4.580287	1.602909	-0.297533
H	-2.369590	-1.337570	1.683500
H	0.708100	-0.755109	1.368334
H	-3.814430	-2.517347	-2.503290
H	2.745974	-0.130388	2.356483
H	2.074183	1.020771	-1.711109
H	-5.265132	-3.583660	1.228894
H	5.060030	0.673151	2.198639
H	4.369396	1.830755	-1.861000

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	1.727366
O2	C7	1.392492
O2	H35	0.969705
N3	C11	1.449112
N3	C16	1.336973
N3	N4	1.335244
N4	C19	1.313278
N5	C19	1.344040
N5	C16	1.310525
C6	C7	1.561465
C6	C8	1.534038
C6	C12	1.532780
C6	C13	1.524005
C7	C11	1.549372
C7	C9	1.520762
C8	C10	1.537956
C8	H24	1.093872
C8	H23	1.091004
C9	C10	1.505609
C9	C14	1.333597
C10	H26	1.093356
C10	H25	1.093156
C11	H27	1.092253
C11	H28	1.090185
C12	H30	1.091614
C12	H29	1.090949
C12	H31	1.088860
C13	H34	1.091697
C13	H33	1.090814
C13	H32	1.089968
C14	C15	1.461915
C14	H36	1.085267
C15	C17	1.398127
C15	C18	1.396864
C16	H37	1.079321
C17	C20	1.382556
C17	H38	1.083081
C18	C21	1.384536
C18	H39	1.079742
C19	H40	1.078418
C20	C22	1.385950
C20	H41	1.081183
C21	C22	1.385135
C21	H42	1.081269

Total SCF energy

	Value	Units
Total Energy	-1359.59955366	Eh
Nuclear Repulsion	1897.63152572	Eh
Electronic Energy	-3257.23107937	Eh
One Electron Energy	-5625.93152208	Eh
Two Electron Energy	2368.70044271	Eh
Potential Energy	-2714.58551529	Eh
Kinetic Energy	1354.98596163	Eh
Virial Ratio	2.00340490
Dispersion correction	-0.022877749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.19363	30.78885	-0.40479
y	4.01855	-3.83484	0.18371
z	-2.78371	1.99624	-0.78747
μ [Debye]			2.29848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.59955366	Eh
Final Single Point Energy	-1359.62243141
Nuclear Repulsion	1897.63152572	Eh
Dispersion correction	-0.022877749	Eh

Report data

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