cyproconazole_RS_CONF3_gas

Title:	cyproconazole_RS_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210280
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_RS_CONF3_gas
Cl	-4.754843	-1.278467	0.290977
O	1.465100	-0.955035	-2.105175
N	0.700437	1.973416	-0.119378
N	1.302451	2.192419	1.053839
N	-0.682644	3.229609	0.995918
C	3.520443	-0.666117	-0.085845
C	4.247291	0.578295	0.331504
C	4.535013	-0.719639	1.015735
C	2.062246	-0.905626	0.247163
C	1.110597	-0.388411	-0.862494
C	1.852009	-2.398089	0.518140
C	1.272562	1.125854	-1.131990
C	-0.356558	-0.658212	-0.546065
C	-0.877988	-0.479120	0.734115
C	-1.235883	-1.021822	-1.561069
C	-2.223884	-0.665531	0.998209
C	-2.586563	-1.216243	-1.311623
C	-0.487546	2.593738	-0.130931
C	-3.075182	-1.038397	-0.029597
C	0.438911	2.950078	1.687757
H	3.841045	-1.102194	-1.026700
H	3.693767	1.326905	0.883177
H	4.995000	0.980258	-0.340608
H	5.479327	-1.212567	0.825312
H	4.176854	-0.840015	2.031612
H	1.839291	-0.360101	1.168619
H	0.821803	-2.643902	0.773055
H	2.483553	-2.714962	1.347238
H	2.143189	-3.018021	-0.334943
H	0.762328	1.353228	-2.069006
H	2.323867	1.379975	-1.254125
H	1.461875	-1.912877	-2.017405
H	-0.236387	-0.181851	1.553639
H	-0.873162	-1.151538	-2.571639
H	-2.607651	-0.515258	1.997555
H	-3.252773	-1.502389	-2.113882
H	-1.165326	2.549930	-0.969644
H	0.632598	3.320642	2.682280

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	1.726749
O2	C10	1.411025
O2	H32	0.961860
N3	C12	1.439122
N3	C18	1.340237
N3	N4	1.336720
N4	C20	1.312098
N5	C20	1.347095
N5	C18	1.308504
C6	C9	1.514793
C6	C7	1.500350
C6	C8	1.498564
C6	H21	1.085429
C7	C8	1.495189
C7	H23	1.082764
C7	H22	1.082196
C8	H25	1.083870
C8	H24	1.082113
C9	C10	1.550640
C9	C11	1.531363
C9	H26	1.093795
C10	C12	1.546564
C10	C13	1.524947
C11	H29	1.094007
C11	H27	1.089371
C11	H28	1.089339
C12	H30	1.090888
C12	H31	1.088456
C13	C14	1.393852
C13	C15	1.391279
C14	C16	1.384172
C14	H33	1.082423
C15	C17	1.387213
C15	H34	1.081501
C16	C19	1.385685
C16	H35	1.080996
C17	C19	1.383462
C17	H36	1.081358
C18	H37	1.079233
C20	H38	1.078846

Total SCF energy

	Value	Units
Total Energy	-1282.15551606	Eh
Nuclear Repulsion	1735.03827640	Eh
Electronic Energy	-3017.19379246	Eh
One Electron Energy	-5198.33604276	Eh
Two Electron Energy	2181.14225030	Eh
Potential Energy	-2560.05277510	Eh
Kinetic Energy	1277.89725904	Eh
Virial Ratio	2.00333224
Dispersion correction	-0.022225595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.36927	-30.62697	0.74231
y	-4.20926	3.38993	-0.81934
z	-0.02651	-0.52713	-0.55365
μ [Debye]			3.14285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1282.15551606	Eh
Final Single Point Energy	-1282.17774165
Nuclear Repulsion	1735.0382764	Eh
Dispersion correction	-0.022225595	Eh

Report data

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