pyrazoxyfen_CONF247_water

Title:	pyrazoxyfen_CONF247_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376657
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H16Cl2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
pyrazoxyfen_CONF247_water
Cl	1.301828	-0.592788	-2.551034
Cl	4.077703	3.018748	0.251167
O	-0.704058	-0.140846	-0.018323
O	2.228648	-3.379306	0.102506
O	-2.045050	0.713756	2.999430
N	-2.050821	-1.999993	-0.357225
N	-1.971182	-3.335580	-0.515047
C	0.082846	-2.487090	-0.171156
C	-0.853707	-1.455713	-0.149988
C	-0.702102	-3.648933	-0.401606
C	1.515471	-2.397781	-0.036001
C	2.145127	-1.038352	-0.012192
C	-0.247854	-5.054238	-0.549607
C	-3.333549	-1.333309	-0.372212
C	-0.441129	0.370059	1.292397
C	-1.696881	0.995281	1.871523
C	2.088781	-0.147300	-1.077464
C	2.846408	-0.658180	1.127349
C	-2.461139	1.947093	1.033870
C	2.681572	1.102277	-1.010169
C	3.440801	0.587916	1.226268
C	3.345835	1.457764	0.152741
C	-1.870926	2.618005	-0.038118
C	-3.800244	2.191166	1.343185
C	-2.611641	3.519304	-0.786383
C	-4.541490	3.078311	0.582342
C	-3.947149	3.744682	-0.482646
H	0.204518	-5.427092	0.369329
H	-1.088680	-5.698253	-0.800477
H	0.499075	-5.148353	-1.338126
H	-4.027273	-1.943721	-0.941902
H	-3.719142	-1.204909	0.638011
H	-3.248626	-0.362319	-0.852054
H	-0.085599	-0.413597	1.963023
H	0.343031	1.126483	1.202540
H	2.909477	-1.339335	1.966031
H	2.633238	1.780034	-1.851270
H	3.966861	0.871570	2.126892
H	-0.829145	2.466479	-0.287999
H	-4.267774	1.673397	2.170465
H	-2.145660	4.044045	-1.609461
H	-5.582358	3.253185	0.819503
H	-4.525742	4.440941	-1.075332

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	C17	1.728920
Cl2	C22	1.726844
O3	C15	1.431133
O3	C9	1.329889
O4	C11	1.221146
O5	C16	1.213529
N6	C9	1.331266
N6	N7	1.347235
N6	C14	1.445712
N7	C10	1.312106
C8	C11	1.441755
C8	C10	1.420961
C8	C9	1.393312
C10	C13	1.484294
C11	C12	1.498359
C12	C18	1.390999
C12	C17	1.389947
C13	H30	1.090194
C13	H28	1.090002
C13	H29	1.088430
C14	H33	1.086408
C14	H31	1.085542
C14	H32	1.088907
C15	H35	1.093233
C15	H34	1.090989
C15	C16	1.517631
C16	C19	1.480439
C17	C20	1.384692
C18	H36	1.082283
C18	C21	1.384140
C19	C23	1.395576
C19	C24	1.395869
C20	C22	1.385632
C20	H37	1.081269
C21	H38	1.080890
C21	C22	1.384960
C23	C25	1.385965
C23	H39	1.081993
C24	H40	1.082156
C24	C26	1.383963
C25	H41	1.081642
C25	C27	1.388032
C26	H42	1.081773
C26	C27	1.389781
C27	H43	1.082046

Solvation input


CPCM Dielectric	-0.04380067Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-2027.44157456	Eh
Nuclear Repulsion	2798.20022206	Eh
Electronic Energy	-4825.64179662	Eh
One Electron Energy	-8342.08892160	Eh
Two Electron Energy	3516.44712498	Eh
Potential Energy	-4048.94408011	Eh
Kinetic Energy	2021.50250555	Eh
Virial Ratio	2.00293795
Dispersion correction	-0.026947254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.24182	23.92507	-1.31675
y	-5.25197	7.84025	2.58828
z	5.45261	-5.83227	-0.37966
μ [Debye]			7.44410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44157456	Eh
Final Single Point Energy	-2027.46852181
CPCM Dielectric	-0.04380067	Eh
Nuclear Repulsion	2798.20022206	Eh
Dispersion correction	-0.026947254	Eh

Report data

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