cyproconazole_RS_CONF2_gas

Title:	cyproconazole_RS_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210281
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_CONF2_gas
Cl	-3.927237	-2.277048	0.799885
O	1.305374	0.618034	-2.127552
N	0.577429	2.496266	0.051865
N	0.015772	2.878427	-1.098548
N	-1.001435	3.878084	0.621962
C	2.535357	-1.408842	0.754033
C	1.706813	-2.595633	1.133377
C	3.172318	-2.760602	0.889664
C	2.443863	-0.784083	-0.619347
C	1.321092	0.277981	-0.765632
C	3.815353	-0.255214	-1.040220
C	1.656337	1.535381	0.062942
C	-0.018094	-0.319030	-0.347398
C	-0.461371	-0.323655	0.971723
C	-0.817654	-0.936620	-1.302895
C	-1.658557	-0.917908	1.332452
C	-2.016241	-1.542748	-0.959361
C	-0.047123	3.099697	1.068235
C	-2.432954	-1.528825	0.360217
C	-0.927208	3.704615	-0.709067
H	2.770604	-0.715717	1.559098
H	1.016950	-2.985330	0.395524
H	1.339101	-2.666447	2.148624
H	3.822046	-2.943356	1.735299
H	3.484060	-3.264287	-0.017726
H	2.163383	-1.577257	-1.323851
H	4.229358	0.441546	-0.308034
H	3.783670	0.242124	-2.007488
H	4.519399	-1.084027	-1.111863
H	2.549811	2.004328	-0.350838
H	1.866858	1.296969	1.104936
H	0.732866	1.394227	-2.234956
H	0.134903	0.120934	1.757782
H	-0.502086	-0.948840	-2.336896
H	-1.985375	-0.907539	2.363020
H	-2.623433	-2.018797	-1.716992
H	0.224617	2.949039	2.101818
H	-1.580267	4.196374	-1.412312

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	1.728013
O2	C10	1.403819
O2	H32	0.970452
N3	C12	1.444806
N3	C18	1.336863
N3	N4	1.336022
N4	C20	1.312819
N5	C20	1.344336
N5	C18	1.309869
C6	C9	1.511578
C6	C8	1.500457
C6	C7	1.496282
C6	H21	1.088069
C7	C8	1.494763
C7	H22	1.082683
C7	H23	1.082106
C8	H25	1.083623
C8	H24	1.081963
C9	C10	1.552416
C9	C11	1.528994
C9	H26	1.097324
C10	C12	1.542718
C10	C13	1.524717
C11	H27	1.092232
C11	H29	1.089837
C11	H28	1.088098
C12	H30	1.090606
C12	H31	1.089454
C13	C14	1.391616
C13	C15	1.390571
C14	C16	1.384383
C14	H33	1.082169
C15	C17	1.386368
C15	H34	1.081152
C16	C19	1.384973
C16	H35	1.081197
C17	C19	1.383882
C17	H36	1.081346
C18	H37	1.079275
C20	H38	1.078363

Total SCF energy

	Value	Units
Total Energy	-1282.15737801	Eh
Nuclear Repulsion	1734.93178089	Eh
Electronic Energy	-3017.08915890	Eh
One Electron Energy	-5198.07070659	Eh
Two Electron Energy	2180.98154769	Eh
Potential Energy	-2560.06496790	Eh
Kinetic Energy	1277.90758989	Eh
Virial Ratio	2.00332558
Dispersion correction	-0.021760437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.55359	-28.37865	1.17494
y	-2.68982	2.49523	-0.19460
z	-0.71273	1.24453	0.53180
μ [Debye]			3.31523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1282.15737801	Eh
Final Single Point Energy	-1282.17913845
Nuclear Repulsion	1734.93178089	Eh
Dispersion correction	-0.021760437	Eh

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