triticonazole_Z_CONF19_gas

Title:	triticonazole_Z_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205601
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_CONF19_gas
Cl	6.461105	1.920816	0.032828
O	-1.648403	-0.704183	1.569276
N	-3.101991	-2.215382	-0.508667
N	-3.552825	-2.529132	0.708330
N	-4.974151	-3.269718	-0.847863
C	-2.519766	0.936417	-0.077346
C	-1.620760	-0.301330	0.236759
C	-1.911463	1.454297	-1.387404
C	-0.245489	0.226645	-0.137461
C	-0.397837	1.200311	-1.275714
C	-1.841516	-1.523876	-0.688940
C	-2.309816	1.976193	1.029084
C	-4.014931	0.670582	-0.205134
C	0.847592	-0.089117	0.557654
C	2.213372	0.398175	0.368538
C	-3.962777	-2.669040	-1.425597
C	3.075269	0.397774	1.469030
C	2.722301	0.861126	-0.846720
C	-4.680531	-3.154191	0.458624
C	4.373302	0.865493	1.379191
C	4.021805	1.326769	-0.954867
C	4.841238	1.334695	0.161793
H	-2.144012	2.507617	-1.550648
H	-2.330691	0.916542	-2.242680
H	0.159574	2.117428	-1.068958
H	0.002517	0.809787	-2.215322
H	-1.030494	-2.229632	-0.496067
H	-1.782265	-1.241822	-1.740308
H	-2.717463	1.635261	1.979500
H	-1.257340	2.210734	1.194673
H	-2.818825	2.903934	0.761085
H	-4.546761	1.615687	-0.330547
H	-4.268164	0.052736	-1.066572
H	-4.420020	0.191881	0.687403
H	-2.381395	-1.326299	1.695585
H	0.708322	-0.741419	1.413679
H	-3.816361	-2.539944	-2.487121
H	2.714445	0.031802	2.422400
H	2.111992	0.836109	-1.737481
H	-5.304898	-3.541104	1.248208
H	5.017745	0.864545	2.247318
H	4.397911	1.675246	-1.906834

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	1.727466
O2	C7	1.392356
O2	H35	0.969670
N3	C11	1.448957
N3	C16	1.336981
N3	N4	1.335205
N4	C19	1.313306
N5	C19	1.344049
N5	C16	1.310522
C6	C7	1.561695
C6	C8	1.534433
C6	C12	1.532775
C6	C13	1.523980
C7	C11	1.549281
C7	C9	1.519924
C8	C10	1.538846
C8	H24	1.093814
C8	H23	1.090968
C9	C10	1.505608
C9	C14	1.333310
C10	H26	1.093460
C10	H25	1.092959
C11	H27	1.092267
C11	H28	1.090156
C12	H31	1.091612
C12	H30	1.090933
C12	H29	1.088899
C13	H32	1.091694
C13	H34	1.090813
C13	H33	1.089925
C14	C15	1.462386
C14	H36	1.085206
C15	C17	1.397837
C15	C18	1.396490
C16	H37	1.079322
C17	C20	1.382650
C17	H38	1.083071
C18	C21	1.384641
C18	H39	1.080073
C19	H40	1.078415
C20	C22	1.386064
C20	H41	1.081181
C21	C22	1.385086
C21	H42	1.081265

Total SCF energy

	Value	Units
Total Energy	-1359.59956227	Eh
Nuclear Repulsion	1898.32836449	Eh
Electronic Energy	-3257.92792676	Eh
One Electron Energy	-5627.32958462	Eh
Two Electron Energy	2369.40165786	Eh
Potential Energy	-2714.58561002	Eh
Kinetic Energy	1354.98604775	Eh
Virial Ratio	2.00340484
Dispersion correction	-0.022918385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.94482	30.55180	-0.39302
y	3.78953	-3.62691	0.16263
z	-2.90421	2.12087	-0.78334
μ [Debye]			2.26566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.59956227	Eh
Final Single Point Energy	-1359.62248066
Nuclear Repulsion	1898.32836449	Eh
Dispersion correction	-0.022918385	Eh

Report data

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