oxpoconazole_CONF32_octanol

Title:	oxpoconazole_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212062
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_CONF32_octanol
Cl	-5.269880	-0.947840	0.704256
O	3.038010	1.662445	0.429730
O	2.527107	-2.232490	-1.588541
N	2.597237	-0.454946	-0.185653
N	0.616291	-1.704130	-0.502924
N	-1.489834	-2.164869	-0.949759
C	1.998266	0.720995	0.525023
C	4.055448	-0.247457	-0.374043
C	4.250966	0.960520	0.538452
C	0.784045	1.305906	-0.189571
C	1.713868	0.417311	1.998600
C	4.894336	-1.423216	0.103408
C	4.393866	0.137354	-1.814044
C	0.342965	2.654640	0.372094
C	1.993059	-1.480042	-0.799188
C	-0.963174	3.144145	-0.263124
C	-2.095554	2.179800	-0.045162
C	0.029427	-2.041535	0.694227
C	-0.345777	-1.820831	-1.459978
C	-2.638523	2.001263	1.225933
C	-2.577208	1.386148	-1.080610
C	-1.269236	-2.312587	0.392003
C	-3.620063	1.052427	1.462851
C	-3.556824	0.428669	-0.863977
C	-4.066110	0.266482	0.411508
H	4.453071	0.657876	1.573580
H	5.066274	1.605086	0.210506
H	-0.049384	0.610305	-0.103925
H	1.009384	1.408350	-1.255767
H	2.448815	-0.260390	2.432005
H	0.729253	-0.020507	2.142418
H	1.739101	1.342422	2.574020
H	5.936111	-1.108444	0.189039
H	4.863138	-2.264868	-0.585211
H	4.573208	-1.770238	1.086508
H	5.457043	0.372329	-1.887550
H	4.187003	-0.668896	-2.513946
H	3.836067	1.019407	-2.132114
H	0.196758	2.587017	1.453401
H	1.114910	3.408924	0.209739
H	-0.814919	3.305350	-1.333754
H	-1.212234	4.118036	0.165813
H	0.579926	-2.109947	1.615546
H	-0.145439	-1.615735	-2.500412
H	-2.288953	2.607870	2.053500
H	-2.168969	1.499705	-2.077796
H	-2.052147	-2.616213	1.069073
H	-4.027785	0.925700	2.457072
H	-3.902806	-0.191000	-1.679161

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	1.734745
O2	C7	1.405872
O2	C9	1.405625
O3	C15	1.214275
N4	C7	1.498888
N4	C8	1.484898
N4	C15	1.338760
N5	C15	1.426001
N5	C18	1.375290
N5	C19	1.362038
N6	C22	1.367775
N6	C19	1.299058
C7	C11	1.531188
C7	C10	1.525483
C8	C13	1.528466
C8	C9	1.526461
C8	C12	1.521217
C9	H26	1.097237
C9	H27	1.089835
C10	C14	1.526140
C10	H29	1.094553
C10	H28	1.088944
C11	H32	1.089759
C11	H30	1.089617
C11	H31	1.087122
C12	H33	1.091654
C12	H35	1.090886
C12	H34	1.087910
C13	H36	1.091312
C13	H38	1.091021
C13	H37	1.087517
C14	C16	1.532683
C14	H39	1.093240
C14	H40	1.091422
C16	C17	1.503248
C16	H42	1.092923
C16	H41	1.092802
C17	C20	1.393691
C17	C21	1.390693
C18	C22	1.360637
C18	H43	1.075434
C19	H44	1.079214
C20	C23	1.385583
C20	H45	1.083992
C21	C24	1.386847
C21	H46	1.083482
C22	H47	1.078685
C23	C25	1.386358
C23	H48	1.082022
C24	C25	1.382946
C24	H49	1.080841

Solvation input


CPCM Dielectric	-0.02981557Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.51941198	Eh
Nuclear Repulsion	2503.59190179	Eh
Electronic Energy	-4017.11131377	Eh
One Electron Energy	-7044.75780959	Eh
Two Electron Energy	3027.64649582	Eh
Potential Energy	-3021.68346087	Eh
Kinetic Energy	1508.16404890	Eh
Virial Ratio	2.00355092
Dispersion correction	-0.032082858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.09965	-32.66509	2.43457
y	13.42326	-11.38683	2.03642
z	2.18975	-0.67696	1.51279
μ [Debye]			8.93711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51941198	Eh
Final Single Point Energy	-1513.55149483
CPCM Dielectric	-0.02981557	Eh
Nuclear Repulsion	2503.59190179	Eh
Dispersion correction	-0.032082858	Eh

Report data

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