triticonazole_E_CONF12_gas

Title:	triticonazole_E_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205663
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

42
triticonazole_E_CONF12_gas
O	0.845433	0.556057	-1.232166
N	0.962095	-2.274790	-0.594400
N	0.982208	-3.073111	0.476589
N	-0.937028	-3.328137	-0.653324
C	3.175108	0.838202	-0.412914
C	1.829110	0.043845	-0.385026
C	3.926924	0.258826	0.802201
C	1.533837	0.043694	1.099497
C	2.842592	-0.217574	1.794586
C	2.063108	-1.394334	-0.880388
C	2.888530	2.324926	-0.188607
C	3.949105	0.686476	-1.716511
C	0.409320	0.358679	1.734260
C	-0.191494	-2.433456	-1.255446
C	-0.173956	-3.687181	0.400225
H	4.588065	1.004331	1.246278
H	4.569829	-0.570962	0.500274
H	2.892551	0.298117	2.753545
H	2.941396	-1.284987	2.008051
H	2.947673	-1.843563	-0.433116
H	2.214869	-1.372757	-1.960291
H	3.826910	2.878008	-0.126503
H	2.317214	2.753580	-1.013114
H	2.342045	2.510740	0.738090
H	3.349763	1.004932	-2.571227
H	4.847068	1.306769	-1.698357
H	4.278730	-0.337892	-1.896193
H	0.347823	1.251237	-0.792503
H	-0.441404	-1.880316	-2.146649
H	-0.474636	-4.425327	1.127296
C	-0.896855	0.723567	1.136896
C	-3.353515	1.453514	0.044523
C	-1.822685	-0.243333	0.756827
C	-1.242349	2.066282	0.985008
C	-2.460125	2.437743	0.434983
C	-3.043639	0.112589	0.207671
H	-1.590271	-1.290652	0.886534
H	-0.545853	2.835698	1.296810
H	-2.711274	3.482428	0.313540
H	-3.745681	-0.652298	-0.094502
Cl	-4.871035	1.904605	-0.647592
H	0.445736	0.386188	2.821068

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	1.395574
O1	H28	0.961350
N2	C10	1.438479
N2	C14	1.339001
N2	N3	1.335941
N3	C15	1.311346
N4	C15	1.349502
N4	C14	1.311040
C5	C6	1.563167
C5	C7	1.541885
C5	C11	1.530617
C5	C12	1.523633
C6	C10	1.538992
C6	C8	1.513603
C7	C9	1.545173
C7	H17	1.092261
C7	H16	1.090912
C8	C9	1.504742
C8	C13	1.329164
C9	H19	1.093023
C9	H18	1.089970
C10	H21	1.090728
C10	H20	1.088262
C11	H24	1.091760
C11	H22	1.091015
C11	H23	1.090852
C12	H26	1.091527
C12	H25	1.091405
C12	H27	1.090994
C13	C31	1.481918
C13	H42	1.087766
C14	H29	1.078268
C15	H30	1.078842
C31	C34	1.394747
C31	C33	1.391585
C32	Cl41	1.727823
C32	C36	1.385901
C32	C35	1.385392
C33	C36	1.385273
C33	H37	1.080610
C34	C35	1.386899
C34	H38	1.083664
C35	H39	1.081291
C36	H40	1.081306

Total SCF energy

	Value	Units
Total Energy	-1359.59279725	Eh
Nuclear Repulsion	2009.78367844	Eh
Electronic Energy	-3369.37647568	Eh
One Electron Energy	-5850.42304316	Eh
Two Electron Energy	2481.04656748	Eh
Potential Energy	-2714.58341735	Eh
Kinetic Energy	1354.99062010	Eh
Virial Ratio	2.00339646
Dispersion correction	-0.026255650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.90390	-35.38701	1.51689
y	3.00055	-2.10535	0.89520
z	1.62366	-1.37377	0.24989
μ [Debye]			4.52182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.59279725	Eh
Nuclear Repulsion	2009.78367844	Eh
Dispersion correction	-0.026255650	Eh

Report data

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