oxpoconazole_CONF42_water

Title:	oxpoconazole_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211840
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_CONF42_water
Cl	-4.819129	-0.864320	0.728643
O	3.311891	1.655459	0.407837
O	0.048917	-0.630303	1.521979
N	1.906427	-0.098781	0.320801
N	0.584861	-1.951495	-0.239343
N	-0.090648	-3.092132	-1.997810
C	2.119733	1.207643	1.007764
C	3.145424	-0.527106	-0.388919
C	4.110419	0.517199	0.185193
C	1.013338	2.209197	0.702469
C	2.317583	1.054906	2.514352
C	3.610065	-1.926536	-0.011910
C	3.077358	-0.368540	-1.904270
C	0.759760	2.475574	-0.776439
C	0.830182	-0.837362	0.616960
C	-0.624517	3.081849	-1.030176
C	-1.722991	2.139576	-0.624064
C	0.387381	-3.241315	0.189638
C	0.266656	-1.919476	-1.559745
C	-2.524146	2.388578	0.485183
C	-1.916349	0.945540	-1.316291
C	-0.005268	-3.928762	-0.914449
C	-3.482755	1.475907	0.904775
C	-2.856292	0.014179	-0.907161
C	-3.633835	0.290310	0.206740
H	4.575034	0.159912	1.111927
H	4.906179	0.771767	-0.513326
H	1.268971	3.144088	1.209349
H	0.102466	1.854437	1.185714
H	3.060144	0.294980	2.760113
H	1.393068	0.792364	3.020298
H	2.661353	2.006280	2.921926
H	3.048816	-2.712149	-0.515158
H	3.557188	-2.095059	1.064566
H	4.653112	-2.040764	-0.312057
H	2.443928	-1.114707	-2.378055
H	2.726119	0.620308	-2.197924
H	4.078005	-0.500372	-2.317626
H	1.522204	3.143836	-1.179854
H	0.834137	1.548986	-1.350566
H	-0.711816	3.319713	-2.093083
H	-0.725338	4.025869	-0.489346
H	0.571648	-3.545771	1.205992
H	0.279392	-1.009350	-2.136657
H	-2.398137	3.308726	1.042741
H	-1.322583	0.732605	-2.197388
H	-0.227272	-4.981135	-0.988355
H	-4.094923	1.690541	1.770227
H	-2.980083	-0.911079	-1.453815

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	1.735072
O2	C9	1.408138
O2	C7	1.407726
O3	C15	1.213387
N4	C7	1.491362
N4	C8	1.490731
N4	C15	1.338475
N5	C15	1.426439
N5	C18	1.373557
N5	C19	1.358581
N6	C22	1.371463
N6	C19	1.301802
C7	C11	1.527181
C7	C10	1.523294
C8	C9	1.533425
C8	C13	1.525144
C8	C12	1.521983
C9	H26	1.096520
C9	H27	1.089021
C10	C14	1.523951
C10	H28	1.093754
C10	H29	1.090444
C11	H32	1.090599
C11	H30	1.090542
C11	H31	1.086111
C12	H35	1.091368
C12	H34	1.090870
C12	H33	1.088782
C13	H38	1.090659
C13	H37	1.089689
C13	H36	1.087415
C14	C16	1.532375
C14	H40	1.092575
C14	H39	1.091164
C16	C17	1.503147
C16	H41	1.092690
C16	H42	1.092628
C17	C21	1.393660
C17	C20	1.390784
C18	C22	1.358589
C18	H43	1.076858
C19	H44	1.077645
C20	C23	1.388509
C20	H45	1.083246
C21	C24	1.385032
C21	H46	1.083620
C22	H47	1.078071
C23	C25	1.384095
C23	H48	1.081584
C24	C25	1.386217
C24	H49	1.081784

Solvation input


CPCM Dielectric	-0.03655438Eh
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	-1513.51002788	Eh
Nuclear Repulsion	2544.21233457	Eh
Electronic Energy	-4057.72236245	Eh
One Electron Energy	-7126.30816008	Eh
Two Electron Energy	3068.58579763	Eh
Potential Energy	-3021.68297037	Eh
Kinetic Energy	1508.17294249	Eh
Virial Ratio	2.00353878
Dispersion correction	-0.033099162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.68160	-30.57804	3.10356
y	10.12368	-8.93873	1.18495
z	-3.35380	3.45287	0.09907
μ [Debye]			8.44780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51002788	Eh
Final Single Point Energy	-1513.54312704
CPCM Dielectric	-0.03655438	Eh
Nuclear Repulsion	2544.21233457	Eh
Dispersion correction	-0.033099162	Eh

Report data

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