propiconazole_RR_CONF144_gas

Title:	propiconazole_RR_CONF144_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434914
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF144_gas
Cl	0.244792	-1.181742	2.376418
Cl	1.082779	-5.358408	-0.819667
O	-0.692955	0.947664	0.604242
O	0.118704	1.182880	-1.462051
N	1.536704	2.669283	0.490170
N	1.973621	3.519656	-0.443303
N	0.938919	4.631151	1.206954
C	0.385179	0.619261	-0.219337
C	-1.802151	1.348996	-0.189712
C	-1.281447	1.180588	-1.618819
C	-3.023755	0.506588	0.128047
C	1.668524	1.249653	0.332688
C	0.553823	-0.896502	-0.328214
C	-4.250873	0.874793	-0.703964
C	0.493403	-1.759401	0.764842
C	0.817166	-1.463167	-1.571740
C	-4.762194	2.291450	-0.475394
C	0.653896	-3.129607	0.619585
C	0.981763	-2.826499	-1.742254
C	0.914334	3.349758	1.465040
C	0.890671	-3.655263	-0.637939
C	1.596777	4.681216	0.028486
H	-1.998185	2.405033	0.025197
H	-1.632155	0.238683	-2.062838
H	-1.557489	1.999243	-2.282650
H	-3.260034	0.608870	1.190619
H	-2.772413	-0.546111	-0.033357
H	2.496116	1.060670	-0.349010
H	1.912898	0.798038	1.293993
H	-5.046553	0.166225	-0.465897
H	-4.041292	0.727623	-1.768003
H	0.893720	-0.817312	-2.435512
H	-4.968215	2.471302	0.580437
H	-4.050193	3.049661	-0.802303
H	-5.687574	2.464798	-1.024153
H	0.595822	-3.776351	1.483408
H	1.179399	-3.236331	-2.722525
H	0.474501	2.873945	2.327130
H	1.809763	5.602029	-0.491551

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	C15	1.729935
Cl2	C21	1.723553
O3	C9	1.421881
O3	C8	1.395888
O4	C10	1.408902
O4	C8	1.390329
N5	C12	1.434408
N5	C20	1.341925
N5	N6	1.336190
N6	C22	1.309129
N7	C20	1.307356
N7	C22	1.350582
C8	C12	1.532677
C8	C13	1.528997
C9	H23	1.095367
C9	C10	1.530307
C9	C11	1.517544
C10	H25	1.089526
C10	H24	1.098788
C11	H27	1.094257
C11	H26	1.093320
C11	C14	1.527624
C12	H29	1.089854
C12	H28	1.088731
C13	C15	1.393921
C13	C16	1.391695
C14	H31	1.094423
C14	H30	1.091719
C14	C17	1.523355
C15	C18	1.387199
C16	H32	1.081245
C16	C19	1.383778
C17	H34	1.090275
C17	H33	1.090674
C17	H35	1.089731
C18	C21	1.383381
C18	H36	1.080667
C19	C21	1.383712
C19	H37	1.080719
C20	H38	1.078448
C22	H39	1.078748

Total SCF energy

	Value	Units
Total Energy	-1817.01722903	Eh
Nuclear Repulsion	2165.63109105	Eh
Electronic Energy	-3982.64832008	Eh
One Electron Energy	-6796.28394405	Eh
Two Electron Energy	2813.63562397	Eh
Potential Energy	-3628.94402344	Eh
Kinetic Energy	1811.92679441	Eh
Virial Ratio	2.00280940
Dispersion correction	-0.021863058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.84337	24.94399	-0.89938
y	24.02361	-25.00654	-0.98293
z	-9.22864	8.69685	-0.53179
μ [Debye]			3.64624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01722903	Eh
Final Single Point Energy	-1817.03909209
Nuclear Repulsion	2165.63109105	Eh
Dispersion correction	-0.021863058	Eh

Report data

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