oxpoconazole_CONF57_water

Title:	oxpoconazole_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435657
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF57_water
Cl	-5.148864	-0.745608	-0.581730
O	3.177995	1.318190	0.919035
O	2.451944	-2.419558	-1.386520
N	2.452269	-0.414542	-0.328315
N	0.663268	-1.924783	-0.075110
N	-0.816932	-3.068676	1.085100
C	2.025661	0.524098	0.759450
C	3.724341	0.041954	-0.937335
C	3.790985	1.446685	-0.342824
C	0.838403	1.368596	0.298120
C	1.776854	-0.157960	2.095024
C	4.907064	-0.793161	-0.452711
C	3.674619	0.115391	-2.455695
C	0.394170	2.439077	1.285145
C	1.938503	-1.602817	-0.648113
C	-0.820332	3.215622	0.760598
C	-1.962855	2.300021	0.420087
C	-0.573325	-1.524119	-0.524987
C	0.453913	-2.871332	0.874806
C	-2.290625	2.017063	-0.902353
C	-2.666125	1.640834	1.426301
C	-1.466969	-2.239488	0.209357
C	-3.276089	1.093189	-1.222768
C	-3.650997	0.712702	1.128802
C	-3.942708	0.443286	-0.198964
H	4.814904	1.792464	-0.204940
H	3.268375	2.174756	-0.975181
H	-0.001011	0.698861	0.123213
H	1.065594	1.829076	-0.668599
H	0.773002	-0.568571	2.173922
H	1.883086	0.573932	2.895278
H	2.501226	-0.952054	2.277218
H	4.835473	-1.828362	-0.780134
H	4.985173	-0.781660	0.635302
H	5.832321	-0.381464	-0.858365
H	3.735670	-0.863863	-2.925382
H	2.766687	0.611631	-2.800654
H	4.525516	0.701636	-2.807619
H	0.130995	1.983402	2.243347
H	1.203459	3.144182	1.486048
H	-0.533613	3.789926	-0.123393
H	-1.129533	3.938664	1.518854
H	-0.700140	-0.814878	-1.325427
H	1.267726	-3.360455	1.387299
H	-1.760181	2.514355	-1.705372
H	-2.437900	1.842517	2.466260
H	-2.542742	-2.206597	0.148181
H	-3.509766	0.882178	-2.257623
H	-4.179480	0.204220	1.923748

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	1.736315
O2	C7	1.408518
O2	C9	1.408743
O3	C15	1.214880
N4	C15	1.333501
N4	C8	1.482384
N4	C7	1.498757
N5	C18	1.375530
N5	C19	1.357249
N5	C15	1.434649
N6	C22	1.370046
N6	C19	1.303156
C7	C10	1.528262
C7	C11	1.520153
C8	C13	1.520948
C8	C12	1.526798
C8	C9	1.526812
C9	H26	1.089489
C9	H27	1.096852
C10	H29	1.094625
C10	C14	1.522331
C10	H28	1.088004
C11	H30	1.087449
C11	H32	1.090181
C11	H31	1.089659
C12	H34	1.090874
C12	H35	1.090940
C12	H33	1.088105
C13	H38	1.091586
C13	H37	1.090684
C13	H36	1.087783
C14	C16	1.534010
C14	H39	1.093184
C14	H40	1.092009
C16	H42	1.092404
C16	C17	1.503207
C16	H41	1.092462
C17	C20	1.391526
C17	C21	1.393407
C18	H43	1.076944
C18	C22	1.360005
C19	H44	1.078973
C20	C23	1.388290
C20	H45	1.083287
C21	H46	1.083641
C21	C24	1.385607
C22	H47	1.078013
C23	H48	1.081691
C23	C25	1.383810
C24	H49	1.081567
C24	C25	1.385873

Solvation input


CPCM Dielectric	-0.03797625Eh
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	-1513.51039691	Eh
Nuclear Repulsion	2504.72786248	Eh
Electronic Energy	-4018.23825939	Eh
One Electron Energy	-7046.26923983	Eh
Two Electron Energy	3028.03098045	Eh
Potential Energy	-3021.67503398	Eh
Kinetic Energy	1508.16463707	Eh
Virial Ratio	2.00354455
Dispersion correction	-0.032394307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.07105	-30.26069	1.81036
y	15.34506	-11.98444	3.36063
z	2.38130	-2.51525	-0.13395
μ [Debye]			9.70859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51039691	Eh
Final Single Point Energy	-1513.54279122
CPCM Dielectric	-0.03797625	Eh
Nuclear Repulsion	2504.72786248	Eh
Dispersion correction	-0.032394307	Eh

Report data

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