cyproconazole_RR_CONF14_gas

Title:	cyproconazole_RR_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210317
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_CONF14_gas
Cl	4.370943	-1.572155	0.175035
O	-1.895018	0.292790	-1.268355
N	-0.603872	2.441254	0.311689
N	-0.610977	2.795597	-0.977527
N	1.083313	3.792499	0.086747
C	-2.109114	-2.289232	0.019130
C	-3.097497	-3.415695	0.076478
C	-2.850665	-2.694284	-1.212276
C	-2.315808	-0.953390	0.711115
C	-1.428152	0.128416	0.039225
C	-3.777504	-0.523014	0.800173
C	-1.551760	1.470065	0.801535
C	0.035782	-0.303644	0.069551
C	0.708545	-0.468261	1.278511
C	0.735709	-0.549920	-1.104045
C	2.036287	-0.857540	1.321778
C	2.066636	-0.939310	-1.079113
C	0.420843	3.038129	0.928362
C	2.712883	-1.089102	0.134881
C	0.418728	3.605781	-1.066582
H	-1.075592	-2.616598	0.050760
H	-4.051682	-3.268177	0.564907
H	-2.705291	-4.417526	0.193994
H	-2.298667	-3.196321	-1.995807
H	-3.629643	-2.041883	-1.582693
H	-1.946804	-1.074393	1.737226
H	-4.196578	-0.290690	-0.177517
H	-3.903878	0.356801	1.431282
H	-4.384432	-1.305404	1.253392
H	-1.370063	1.342425	1.868673
H	-2.555761	1.877685	0.681471
H	-1.553735	1.131778	-1.615672
H	0.197170	-0.305235	2.220254
H	0.236034	-0.453852	-2.057232
H	2.540713	-0.980852	2.270136
H	2.596075	-1.126545	-2.003134
H	0.642421	2.897743	1.974881
H	0.693410	4.078102	-1.996373

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	1.727459
O2	C10	1.398123
O2	H32	0.970054
N3	C12	1.442792
N3	N4	1.337044
N3	C18	1.336632
N4	C20	1.313248
N5	C20	1.344137
N5	C18	1.310060
C6	C9	1.518565
C6	C7	1.499703
C6	C8	1.493428
C6	H21	1.084591
C7	C8	1.497413
C7	H23	1.082267
C7	H22	1.082032
C8	H24	1.081972
C8	H25	1.081500
C9	C10	1.552312
C9	C11	1.526339
C9	H26	1.097137
C10	C12	1.548037
C10	C13	1.526662
C11	H28	1.090112
C11	H29	1.088992
C11	H27	1.088795
C12	H31	1.090224
C12	H30	1.089995
C13	C14	1.393303
C13	C15	1.388480
C14	C16	1.384308
C14	H33	1.083957
C15	C17	1.386944
C15	H34	1.080495
C16	C19	1.385687
C16	H35	1.081219
C17	C19	1.383421
C17	H36	1.081285
C18	H37	1.078892
C20	H38	1.078447

Total SCF energy

	Value	Units
Total Energy	-1282.15575757	Eh
Nuclear Repulsion	1729.01750100	Eh
Electronic Energy	-3011.17325857	Eh
One Electron Energy	-5186.32519805	Eh
Two Electron Energy	2175.15193947	Eh
Potential Energy	-2560.06130558	Eh
Kinetic Energy	1277.90554801	Eh
Virial Ratio	2.00332592
Dispersion correction	-0.021284184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.99592	30.12950	-0.86642
y	-6.42363	6.31104	-0.11259
z	2.31874	-1.49390	0.82484
μ [Debye]			3.05409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1282.15575757	Eh
Final Single Point Energy	-1282.17704176
Nuclear Repulsion	1729.017501	Eh
Dispersion correction	-0.021284184	Eh

Report data

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