oxpoconazole_CONF84_water

Title:	oxpoconazole_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211809
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF84_water
Cl	-5.518931	2.636472	-2.394341
O	2.821863	1.369111	0.973867
O	1.761656	-2.037201	-1.647773
N	2.518682	-0.614288	-0.048434
N	1.289283	-2.534118	0.513569
N	1.102382	-4.055856	2.093063
C	2.418623	0.056169	1.287894
C	3.245278	0.253342	-1.009283
C	3.804010	1.284563	-0.032773
C	1.005343	0.141345	1.857779
C	3.380145	-0.536458	2.314670
C	4.373666	-0.471336	-1.725400
C	2.299911	0.934319	-1.996653
C	-0.059180	0.680350	0.914849
C	1.876245	-1.699869	-0.486113
C	-1.437524	0.690582	1.577557
C	-2.493570	1.173640	0.626890
C	-0.046470	-2.847372	0.591930
C	1.933167	-3.303985	1.428744
C	-3.243890	0.275068	-0.125954
C	-2.702995	2.536046	0.426215
C	-0.138486	-3.768056	1.587404
C	-4.176799	0.712903	-1.054984
C	-3.629548	2.994852	-0.497631
C	-4.359129	2.074393	-1.233890
H	4.773845	0.971541	0.372530
H	3.929110	2.265549	-0.489760
H	1.073909	0.792547	2.734262
H	0.703123	-0.830511	2.250653
H	4.368173	-0.729106	1.897345
H	3.008940	-1.465976	2.738185
H	3.489835	0.166346	3.140816
H	4.011971	-1.154349	-2.490598
H	4.995194	-1.030340	-1.025258
H	5.011249	0.264354	-2.218346
H	1.523974	1.502336	-1.482703
H	2.868685	1.632711	-2.611893
H	1.819072	0.224224	-2.664788
H	0.193717	1.694414	0.597732
H	-0.119166	0.084203	0.000007
H	-1.409489	1.328911	2.464218
H	-1.682612	-0.317110	1.924283
H	-0.788806	-2.390161	-0.040417
H	3.006823	-3.309309	1.525267
H	-3.104921	-0.790669	0.012433
H	-2.134775	3.257799	1.000700
H	-1.030514	-4.241008	1.964969
H	-4.751198	-0.001542	-1.628858
H	-3.778559	4.056682	-0.638974

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	C25	1.734278
O2	C9	1.408931
O2	C7	1.408912
O3	C15	1.215063
N4	C7	1.498431
N4	C8	1.484572
N4	C15	1.335206
N5	C15	1.428237
N5	C18	1.374229
N5	C19	1.358244
N6	C22	1.370501
N6	C19	1.302626
C7	C11	1.526434
C7	C10	1.526232
C8	C13	1.527203
C8	C9	1.526162
C8	C12	1.520277
C9	H26	1.096738
C9	H27	1.089413
C10	C14	1.520807
C10	H28	1.094069
C10	H29	1.090959
C11	H32	1.090175
C11	H30	1.089712
C11	H31	1.086813
C12	H35	1.091214
C12	H34	1.090404
C12	H33	1.087593
C13	H37	1.090768
C13	H36	1.090351
C13	H38	1.087127
C14	C16	1.529418
C14	H40	1.093584
C14	H39	1.092175
C16	C17	1.500782
C16	H42	1.093494
C16	H41	1.092894
C17	C21	1.392939
C17	C20	1.391828
C18	C22	1.359079
C18	H43	1.077018
C19	H44	1.077999
C20	C23	1.387485
C20	H45	1.083632
C21	C24	1.386541
C21	H46	1.083436
C22	H47	1.077939
C23	C25	1.385246
C23	H48	1.081525
C24	C25	1.386222
C24	H49	1.081511

Solvation input


CPCM Dielectric	-0.03672635Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.51269490	Eh
Nuclear Repulsion	2423.40756284	Eh
Electronic Energy	-3936.92025774	Eh
One Electron Energy	-6883.54065807	Eh
Two Electron Energy	2946.62040032	Eh
Potential Energy	-3021.68163455	Eh
Kinetic Energy	1508.16893965	Eh
Virial Ratio	2.00354321
Dispersion correction	-0.029914765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.03567	-30.19927	1.83640
y	-1.61477	3.32046	1.70569
z	10.03661	-9.20291	0.83371
μ [Debye]			6.71381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.5126949	Eh
Final Single Point Energy	-1513.54260967
CPCM Dielectric	-0.03672635	Eh
Nuclear Repulsion	2423.40756284	Eh
Dispersion correction	-0.029914765	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License