cyproconazole_RR_CONF1_gas

Title:	cyproconazole_RR_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210319
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H18ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
cyproconazole_RR_CONF1_gas
Cl	4.151596	-1.858224	0.143715
O	-1.896420	0.544275	-1.419183
N	-0.592028	2.513881	0.370005
N	-0.494565	2.932727	-0.895798
N	1.141093	3.824889	0.338951
C	-2.409871	-2.063958	-0.407105
C	-1.402908	-3.137520	-0.141713
C	-2.845509	-3.370641	0.182948
C	-2.470818	-0.811203	0.438484
C	-1.500511	0.266372	-0.105284
C	-3.914579	-0.318931	0.532106
C	-1.605193	1.555601	0.741890
C	-0.067507	-0.252593	-0.044318
C	0.568290	-0.464043	1.176545
C	0.634263	-0.551501	-1.203844
C	1.860532	-0.956156	1.245777
C	1.928885	-1.045407	-1.153855
C	0.398704	3.049343	1.089724
C	2.538057	-1.244769	0.072242
C	0.559362	3.715549	-0.867772
H	-2.674255	-1.907676	-1.447335
H	-0.713342	-2.999537	0.681331
H	-0.968452	-3.653422	-0.987528
H	-3.415716	-4.052068	-0.434596
H	-3.130980	-3.388114	1.228526
H	-2.131527	-1.072001	1.449382
H	-4.274480	0.034063	-0.433686
H	-4.045974	0.485567	1.257121
H	-4.561450	-1.137047	0.848067
H	-1.487393	1.348667	1.805546
H	-2.584666	2.013423	0.600939
H	-1.474086	1.371974	-1.698402
H	0.053337	-0.262793	2.108992
H	0.162886	-0.416834	-2.166718
H	2.336504	-1.114468	2.203613
H	2.459357	-1.275260	-2.067656
H	0.537820	2.851610	2.141226
H	0.914244	4.224951	-1.749576

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	C19	1.727699
O2	C10	1.400109
O2	H32	0.970265
N3	C12	1.443296
N3	N4	1.336858
N3	C18	1.336512
N4	C20	1.313148
N5	C20	1.344078
N5	C18	1.310066
C6	C9	1.512657
C6	C8	1.498454
C6	C7	1.495641
C6	H21	1.084620
C7	C8	1.496946
C7	H22	1.082563
C7	H23	1.081809
C8	H25	1.083989
C8	H24	1.082053
C9	C10	1.548660
C9	C11	1.528248
C9	H26	1.097747
C10	C12	1.546213
C10	C13	1.525301
C11	H28	1.090930
C11	H29	1.089765
C11	H27	1.089444
C12	H31	1.090337
C12	H30	1.089983
C13	C14	1.392643
C13	C15	1.387922
C14	C16	1.384506
C14	H33	1.084037
C15	C17	1.386538
C15	H34	1.080490
C16	C19	1.385468
C16	H35	1.081232
C17	C19	1.383528
C17	H36	1.081326
C18	H37	1.078938
C20	H38	1.078429

Total SCF energy

	Value	Units
Total Energy	-1282.15923085	Eh
Nuclear Repulsion	1737.34022298	Eh
Electronic Energy	-3019.49945383	Eh
One Electron Energy	-5202.98014479	Eh
Two Electron Energy	2183.48069096	Eh
Potential Energy	-2560.07219384	Eh
Kinetic Energy	1277.91296300	Eh
Virial Ratio	2.00332281
Dispersion correction	-0.021811324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.03034	28.08792	-0.94242
y	-5.63179	5.47781	-0.15399
z	2.82044	-2.09237	0.72807
μ [Debye]			3.05223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1282.15923085	Eh
Final Single Point Energy	-1282.18104217
Nuclear Repulsion	1737.34022298	Eh
Dispersion correction	-0.021811324	Eh

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