oxpoconazole_CONF61_water

Title:	oxpoconazole_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211826
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_CONF61_water
Cl	-5.292557	-0.781464	-0.093059
O	3.131614	1.340115	0.951200
O	2.623022	-2.465791	-1.299654
N	2.530906	-0.426050	-0.314695
N	0.694527	-1.895114	-0.240503
N	-0.949272	-2.970502	0.752523
C	1.995788	0.549879	0.687368
C	3.874164	-0.005333	-0.780101
C	3.882891	1.421142	-0.237609
C	0.875101	1.391388	0.075109
C	1.593152	-0.089015	2.007487
C	4.974613	-0.831882	-0.118964
C	4.013675	0.005747	-2.294611
C	0.413185	2.555838	0.940862
C	2.037557	-1.616421	-0.657726
C	-0.827450	3.234342	0.349980
C	-1.986290	2.284034	0.226784
C	-0.464471	-1.482889	-0.855254
C	0.342026	-2.804434	0.703110
C	-2.628029	1.800745	1.365447
C	-2.404500	1.808646	-1.012340
C	-1.462169	-2.152310	-0.218949
C	-3.647882	0.866635	1.277931
C	-3.425964	0.875575	-1.122965
C	-4.036290	0.410259	0.028348
H	4.886724	1.771528	-0.000354
H	3.435506	2.123230	-0.951637
H	0.023851	0.736338	-0.102458
H	1.181988	1.766178	-0.906048
H	0.584749	-0.495258	1.984857
H	1.611698	0.666177	2.792454
H	2.287789	-0.878174	2.295194
H	4.935617	-1.875705	-0.423259
H	4.906864	-0.789011	0.968733
H	5.950125	-0.439409	-0.408588
H	3.159476	0.488558	-2.770400
H	4.905351	0.575017	-2.562423
H	4.126461	-0.991663	-2.711794
H	0.175263	2.213300	1.951224
H	1.206816	3.298165	1.043193
H	-0.586011	3.648660	-0.631706
H	-1.103278	4.078386	0.986283
H	-0.469908	-0.794592	-1.683198
H	1.070622	-3.296479	1.328172
H	-2.326147	2.151958	2.345141
H	-1.920780	2.163411	-1.914368
H	-2.520505	-2.095546	-0.414177
H	-4.131532	0.501255	2.173708
H	-3.731695	0.514121	-2.095421

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	1.735843
O2	C9	1.408634
O2	C7	1.408610
O3	C15	1.215019
N4	C7	1.497638
N4	C8	1.482548
N4	C15	1.333434
N5	C15	1.433693
N5	C18	1.375182
N5	C19	1.357028
N6	C22	1.369766
N6	C19	1.302870
C7	C10	1.529359
C7	C11	1.520860
C8	C12	1.526851
C8	C9	1.526173
C8	C13	1.520962
C9	H27	1.096776
C9	H26	1.089376
C10	C14	1.522773
C10	H29	1.094219
C10	H28	1.088691
C11	H32	1.089985
C11	H31	1.089418
C11	H30	1.087392
C12	H35	1.090661
C12	H34	1.090648
C12	H33	1.087972
C13	H37	1.091273
C13	H36	1.090476
C13	H38	1.087009
C14	C16	1.532542
C14	H39	1.093056
C14	H40	1.091500
C16	C17	1.503720
C16	H41	1.092547
C16	H42	1.092416
C17	C20	1.393539
C17	C21	1.391518
C18	C22	1.359562
C18	H43	1.076696
C19	H44	1.078732
C20	C23	1.385756
C20	H45	1.083644
C21	C24	1.387893
C21	H46	1.083281
C22	H47	1.077688
C23	C25	1.385856
C23	H48	1.081590
C24	C25	1.383668
C24	H49	1.081569

Solvation input


CPCM Dielectric	-0.03861280Eh
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	-1513.51033316	Eh
Nuclear Repulsion	2500.11369872	Eh
Electronic Energy	-4013.62403188	Eh
One Electron Energy	-7037.14191034	Eh
Two Electron Energy	3023.51787846	Eh
Potential Energy	-3021.68723307	Eh
Kinetic Energy	1508.17689991	Eh
Virial Ratio	2.00353634
Dispersion correction	-0.032304007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.05322	-31.11567	1.93755
y	15.46088	-12.10656	3.35431
z	0.48051	-0.74432	-0.26381
μ [Debye]			9.86896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51033316	Eh
Final Single Point Energy	-1513.54263716
CPCM Dielectric	-0.0386128	Eh
Nuclear Repulsion	2500.11369872	Eh
Dispersion correction	-0.032304007	Eh

Report data

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