oxpoconazole_CONF399_water

Title:	oxpoconazole_CONF399_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211843
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_CONF399_water
Cl	-5.021009	4.908823	0.691543
O	1.584303	1.244411	0.597125
O	0.642650	-2.753068	1.025741
N	1.875552	-0.986866	0.313607
N	2.475759	-3.189636	-0.237333
N	3.102470	-4.739127	-1.668971
C	1.063307	0.015026	1.058350
C	2.882182	-0.314208	-0.547537
C	2.214784	1.054215	-0.647619
C	-0.443900	-0.056005	0.775471
C	1.324612	-0.067063	2.553817
C	4.234191	-0.181548	0.147013
C	3.035733	-0.896826	-1.944763
C	-0.871153	-0.206288	-0.677781
C	1.590022	-2.285517	0.424639
C	-2.394035	-0.294321	-0.825572
C	-3.085891	0.985463	-0.449701
C	3.762290	-3.527550	0.102050
C	2.127706	-3.957300	-1.301093
C	-3.733238	1.134325	0.773205
C	-3.056810	2.078565	-1.314085
C	4.125306	-4.484787	-0.794136
C	-4.332067	2.334089	1.133339
C	-3.648097	3.285051	-0.974387
C	-4.280900	3.402226	0.253778
H	2.940930	1.852228	-0.802853
H	1.499722	1.080120	-1.477338
H	-0.855838	0.870625	1.185743
H	-0.883919	-0.860851	1.363544
H	2.386032	0.045609	2.774242
H	0.986069	-1.016094	2.964011
H	0.781595	0.725634	3.069626
H	4.148889	0.308729	1.116970
H	4.900100	0.420483	-0.472139
H	4.716546	-1.144701	0.295637
H	3.687569	-1.767506	-1.981471
H	2.072920	-1.148944	-2.390153
H	3.497173	-0.136844	-2.577527
H	-0.516064	0.632680	-1.280078
H	-0.438328	-1.108553	-1.116813
H	-2.773608	-1.117119	-0.215016
H	-2.627664	-0.542319	-1.863260
H	4.269541	-3.110385	0.954399
H	1.157692	-3.887121	-1.768454
H	-3.775506	0.301311	1.464372
H	-2.565162	1.991450	-2.275858
H	5.066105	-5.008478	-0.847847
H	-4.830323	2.428433	2.088589
H	-3.616175	4.120149	-1.660986

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	1.734714
O2	C7	1.412640
O2	C9	1.408215
O3	C15	1.215500
N4	C7	1.489353
N4	C8	1.485713
N4	C15	1.334298
N5	C15	1.428345
N5	C18	1.372781
N5	C19	1.357216
N6	C22	1.369751
N6	C19	1.302595
C7	C10	1.535167
C7	C11	1.520342
C8	C9	1.525784
C8	C12	1.525754
C8	C13	1.521599
C9	H27	1.095636
C9	H26	1.090051
C10	C14	1.522193
C10	H28	1.093919
C10	H29	1.089598
C11	H32	1.090548
C11	H30	1.089906
C11	H31	1.087902
C12	H34	1.090516
C12	H33	1.090167
C12	H35	1.087391
C13	H38	1.091279
C13	H37	1.090387
C13	H36	1.088265
C14	C16	1.532567
C14	H40	1.092780
C14	H39	1.092116
C16	C17	1.502595
C16	H41	1.092635
C16	H42	1.092191
C17	C21	1.393871
C17	C20	1.391660
C18	C22	1.360600
C18	H43	1.076025
C19	H44	1.079017
C20	C23	1.388426
C20	H45	1.083241
C21	C24	1.385866
C21	H46	1.083658
C22	H47	1.078072
C23	C25	1.384616
C23	H48	1.081509
C24	C25	1.386564
C24	H49	1.081585

Solvation input


CPCM Dielectric	-0.03793601Eh
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	-1513.51037356	Eh
Nuclear Repulsion	2391.07278253	Eh
Electronic Energy	-3904.58315609	Eh
One Electron Energy	-6818.94339153	Eh
Two Electron Energy	2914.36023544	Eh
Potential Energy	-3021.67528811	Eh
Kinetic Energy	1508.16491456	Eh
Virial Ratio	2.00354435
Dispersion correction	-0.029300389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.58102	-24.09587	1.48515
y	-12.06784	13.32388	1.25604
z	-4.01187	3.60892	-0.40294
μ [Debye]			5.04895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51037356	Eh
Final Single Point Energy	-1513.53967394
CPCM Dielectric	-0.03793601	Eh
Nuclear Repulsion	2391.07278253	Eh
Dispersion correction	-0.029300389	Eh

Report data

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