oxpoconazole_CONF197_water

Title:	oxpoconazole_CONF197_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435694
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_CONF197_water
Cl	-5.042307	1.613277	-2.455768
O	1.957541	1.537203	-0.316287
O	1.902086	-1.612438	2.370536
N	1.938938	-0.632731	0.320020
N	1.880405	-2.962509	0.547892
N	1.096967	-4.759158	-0.453251
C	1.803098	0.758526	0.848392
C	2.302398	-0.607533	-1.123061
C	2.802717	0.833921	-1.194014
C	0.392291	0.989950	1.382008
C	2.897072	1.116603	1.850820
C	3.424704	-1.554984	-1.520422
C	1.090159	-0.776902	-2.033898
C	0.106408	2.427739	1.798250
C	1.912783	-1.672107	1.156357
C	-1.358417	2.628793	2.200490
C	-2.310392	2.384924	1.063530
C	2.818599	-3.947379	0.735646
C	0.860624	-3.511934	-0.160932
C	-3.065970	1.218802	0.986146
C	-2.423927	3.309846	0.027163
C	2.322494	-5.037944	0.093466
C	-3.908178	0.971590	-0.089362
C	-3.259418	3.083445	-1.055347
C	-3.995471	1.909395	-1.104127
H	3.854611	0.901476	-0.889724
H	2.709620	1.257134	-2.193229
H	0.216798	0.332037	2.235055
H	-0.309569	0.686535	0.600586
H	3.882775	0.806581	1.502330
H	2.728131	0.667655	2.824952
H	2.919336	2.197969	1.983209
H	4.234977	-1.559227	-0.790962
H	3.840418	-1.209283	-2.468508
H	3.090552	-2.578167	-1.680584
H	0.700409	-1.792300	-2.019489
H	0.279938	-0.098480	-1.766510
H	1.379039	-0.563062	-3.063476
H	0.732761	2.707817	2.647971
H	0.351260	3.118886	0.987966
H	-1.480558	3.650076	2.567969
H	-1.600554	1.965680	3.034318
H	3.738915	-3.774506	1.267558
H	-0.044921	-2.970776	-0.382851
H	-3.000227	0.481405	1.776979
H	-1.851556	4.229446	0.060332
H	2.783654	-6.006998	-0.007893
H	-4.484867	0.057523	-0.130235
H	-3.334446	3.815216	-1.848157

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	1.735075
O2	C7	1.409492
O2	C9	1.406888
O3	C15	1.215691
N4	C7	1.494398
N4	C8	1.488362
N4	C15	1.334334
N5	C15	1.427030
N5	C18	1.373109
N5	C19	1.358033
N6	C22	1.370598
N6	C19	1.302642
C7	C11	1.526388
C7	C10	1.526001
C8	C13	1.525724
C8	C9	1.527463
C8	C12	1.521555
C9	H27	1.089131
C9	H26	1.097104
C10	H29	1.093292
C10	H28	1.091484
C10	C14	1.523884
C11	H32	1.089667
C11	H30	1.090490
C11	H31	1.085831
C12	H34	1.091419
C12	H33	1.090262
C12	H35	1.088215
C13	H38	1.090509
C13	H37	1.090051
C13	H36	1.087725
C14	C16	1.532296
C14	H39	1.092148
C14	H40	1.092793
C16	C17	1.502800
C16	H41	1.092235
C16	H42	1.092528
C17	C21	1.393710
C17	C20	1.391663
C18	C22	1.359355
C18	H43	1.076939
C19	H44	1.078013
C20	C23	1.388217
C20	H45	1.083279
C21	H46	1.083685
C21	C24	1.386049
C22	H47	1.077965
C23	C25	1.384502
C23	H48	1.081554
C24	C25	1.386559
C24	H49	1.081511

Solvation input


CPCM Dielectric	-0.03697894Eh
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	-1513.51155139	Eh
Nuclear Repulsion	2412.95585503	Eh
Electronic Energy	-3926.46740642	Eh
One Electron Energy	-6863.02105730	Eh
Two Electron Energy	2936.55365089	Eh
Potential Energy	-3021.67591916	Eh
Kinetic Energy	1508.16436777	Eh
Virial Ratio	2.00354549
Dispersion correction	-0.028571753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.73329	-24.82920	1.90409
y	3.73736	-1.90611	1.83125
z	7.18088	-7.54437	-0.36349
μ [Debye]			6.77814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51155139	Eh
Final Single Point Energy	-1513.54012314
CPCM Dielectric	-0.03697894	Eh
Nuclear Repulsion	2412.95585503	Eh
Dispersion correction	-0.028571753	Eh

Report data

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