oxpoconazole_CONF388_water

Title:	oxpoconazole_CONF388_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435666
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_CONF388_water
Cl	-6.018849	2.241688	-1.944300
O	2.955713	1.559475	0.128253
O	1.391954	-1.650794	2.213346
N	2.311316	-0.594564	0.427281
N	1.741668	-2.871830	0.335251
N	0.802427	-4.615589	-0.625023
C	2.501807	0.695274	1.148661
C	2.676640	-0.454457	-1.005570
C	2.545639	1.060793	-1.124155
C	1.217678	1.247259	1.780436
C	3.605374	0.589474	2.189114
C	4.120580	-0.872241	-1.267592
C	1.721907	-1.117405	-1.987726
C	-0.018755	1.307577	0.893375
C	1.807802	-1.648909	1.071039
C	-1.255590	1.711834	1.698491
C	-2.467144	1.849950	0.823227
C	2.766491	-3.715960	-0.013566
C	0.584098	-3.469939	-0.044774
C	-3.233372	0.738180	0.480815
C	-2.823760	3.084417	0.287141
C	2.162089	-4.782029	-0.604687
C	-4.324653	0.847762	-0.368081
C	-3.911989	3.216046	-0.563089
C	-4.654358	2.091190	-0.884083
H	3.196129	1.468534	-1.898241
H	1.515059	1.346859	-1.361212
H	1.461975	2.258353	2.119556
H	0.989835	0.678591	2.681210
H	3.330162	-0.087909	2.994462
H	3.791553	1.568351	2.632265
H	4.533692	0.234716	1.741155
H	4.271668	-1.939586	-1.124242
H	4.820774	-0.340277	-0.623309
H	4.381531	-0.644572	-2.301654
H	0.678319	-0.966034	-1.709123
H	1.866987	-0.653783	-2.964851
H	1.907883	-2.181585	-2.118383
H	0.121541	2.028155	0.084406
H	-0.211797	0.340337	0.418980
H	-1.060780	2.657350	2.210636
H	-1.437561	0.965101	2.475625
H	3.796505	-3.514867	0.224236
H	-0.380081	-3.013321	0.117005
H	-2.980836	-0.234969	0.884881
H	-2.245570	3.965613	0.537679
H	2.635067	-5.663777	-1.005940
H	-4.909674	-0.026390	-0.619708
H	-4.175016	4.184658	-0.966001

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	1.734516
O2	C7	1.412128
O2	C9	1.409032
O3	C15	1.215647
N4	C7	1.490087
N4	C8	1.485313
N4	C15	1.334014
N5	C15	1.428738
N5	C18	1.372768
N5	C19	1.357248
N6	C19	1.302640
N6	C22	1.369962
C7	C11	1.520393
C7	C10	1.533889
C8	C9	1.525518
C8	C12	1.525831
C8	C13	1.521725
C9	H27	1.095502
C9	H26	1.090229
C10	H28	1.094072
C10	C14	1.522919
C10	H29	1.089353
C11	H31	1.090525
C11	H32	1.090089
C11	H30	1.087738
C12	H35	1.090510
C12	H33	1.087475
C12	H34	1.090118
C13	H37	1.091223
C13	H38	1.088181
C13	H36	1.090692
C14	C16	1.530162
C14	H39	1.092404
C14	H40	1.094472
C16	H41	1.092815
C16	C17	1.501008
C16	H42	1.093005
C17	C21	1.392290
C17	C20	1.392977
C18	C22	1.360599
C18	H43	1.076066
C19	H44	1.079034
C20	H45	1.083542
C20	C23	1.386913
C21	H46	1.083319
C21	C24	1.387249
C22	H47	1.078050
C23	H48	1.081530
C23	C25	1.386029
C24	H49	1.081541
C24	C25	1.385442

Solvation input


CPCM Dielectric	-0.03775149Eh
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	-1513.51139857	Eh
Nuclear Repulsion	2391.57735151	Eh
Electronic Energy	-3905.08875008	Eh
One Electron Energy	-6819.84615338	Eh
Two Electron Energy	2914.75740330	Eh
Potential Energy	-3021.67688407	Eh
Kinetic Energy	1508.16548550	Eh
Virial Ratio	2.00354465
Dispersion correction	-0.028738687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.25368	-31.02282	2.23086
y	-0.53080	2.12078	1.58998
z	4.74588	-5.35339	-0.60751
μ [Debye]			7.13237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51139857	Eh
Final Single Point Energy	-1513.54013726
CPCM Dielectric	-0.03775149	Eh
Nuclear Repulsion	2391.57735151	Eh
Dispersion correction	-0.028738687	Eh

Report data

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