oxpoconazole_CONF376_water

Title:	oxpoconazole_CONF376_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435676
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_CONF376_water
Cl	-5.879053	2.167817	-2.090654
O	3.043801	1.530513	0.208652
O	1.280523	-1.624384	2.214087
N	2.284132	-0.591072	0.460316
N	1.607902	-2.834445	0.323049
N	2.127535	-4.787934	-0.546094
C	2.524913	0.676270	1.205640
C	2.673087	-0.448196	-0.966338
C	2.636588	1.075267	-1.060510
C	1.254669	1.280363	1.819796
C	3.600484	0.501379	2.265914
C	4.090440	-0.949945	-1.224181
C	1.688044	-1.033073	-1.968081
C	0.034736	1.380001	0.913746
C	1.714964	-1.626394	1.079001
C	-1.206915	1.825035	1.689327
C	-2.403948	1.925215	0.789067
C	0.424684	-3.406080	-0.074141
C	2.597017	-3.715173	0.026006
C	-3.175839	0.801665	0.502416
C	-2.733803	3.125542	0.165678
C	0.773049	-4.599540	-0.624493
C	-4.244640	0.865380	-0.378981
C	-3.799306	3.211206	-0.718679
C	-4.545935	2.074925	-0.984796
H	3.330914	1.453629	-1.810889
H	1.632465	1.428487	-1.319036
H	1.532803	2.281941	2.160467
H	0.993510	0.722104	2.717978
H	3.836416	1.467123	2.714138
H	4.513849	0.093113	1.833142
H	3.271174	-0.159562	3.064509
H	4.381664	-0.702649	-2.245478
H	4.172528	-2.029774	-1.121489
H	4.813144	-0.489258	-0.550522
H	0.653545	-0.822051	-1.694495
H	1.870118	-0.562469	-2.935604
H	1.802564	-2.104869	-2.115151
H	0.211918	2.089758	0.102533
H	-0.180963	0.416971	0.440955
H	-1.014111	2.790595	2.163077
H	-1.402442	1.112107	2.494297
H	-0.526436	-2.915321	0.047349
H	3.625724	-3.541914	0.297723
H	-2.944553	-0.145437	0.975302
H	-2.151492	4.015611	0.371089
H	0.120665	-5.332086	-1.071495
H	-4.833128	-0.017878	-0.586959
H	-4.040700	4.153539	-1.191359

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	1.734576
O2	C7	1.411723
O2	C9	1.408490
O3	C15	1.215386
N4	C15	1.333647
N4	C7	1.489845
N4	C8	1.485611
N5	C15	1.429095
N5	C19	1.357301
N5	C18	1.372782
N6	C19	1.303276
N6	C22	1.369770
C7	C11	1.520402
C7	C10	1.534808
C8	C9	1.526807
C8	C12	1.525492
C8	C13	1.521802
C9	H27	1.095383
C9	H26	1.090099
C10	C14	1.522856
C10	H29	1.089306
C10	H28	1.093880
C11	H30	1.090518
C11	H31	1.090050
C11	H32	1.087677
C12	H35	1.090115
C12	H33	1.090419
C12	H34	1.087803
C13	H37	1.091201
C13	H38	1.087884
C13	H36	1.090673
C14	C16	1.530124
C14	H39	1.092344
C14	H40	1.094296
C16	H41	1.092666
C16	C17	1.501130
C16	H42	1.092920
C17	C21	1.392194
C17	C20	1.392964
C18	H43	1.077141
C18	C22	1.359629
C19	H44	1.078001
C20	H45	1.083567
C20	C23	1.386815
C21	H46	1.083283
C21	C24	1.387344
C22	H47	1.077979
C23	H48	1.081535
C23	C25	1.385926
C24	H49	1.081522
C24	C25	1.385427

Solvation input


CPCM Dielectric	-0.03706449Eh
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	-1513.51110682	Eh
Nuclear Repulsion	2397.41980529	Eh
Electronic Energy	-3910.93091212	Eh
One Electron Energy	-6831.44768675	Eh
Two Electron Energy	2920.51677463	Eh
Potential Energy	-3021.67916697	Eh
Kinetic Energy	1508.16806015	Eh
Virial Ratio	2.00354274
Dispersion correction	-0.028870105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.67602	-29.62196	1.05407
y	0.09827	1.72853	1.82680
z	5.40039	-6.05430	-0.65391
μ [Debye]			5.61263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51110682	Eh
Final Single Point Energy	-1513.53997693
CPCM Dielectric	-0.03706449	Eh
Nuclear Repulsion	2397.41980529	Eh
Dispersion correction	-0.028870105	Eh

Report data

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