pyrazoxyfen_CONF114_water

Title:	pyrazoxyfen_CONF114_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376695
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_CONF114_water
Cl	0.343397	1.755746	-1.998132
Cl	4.278018	2.170137	1.584648
O	-0.436241	-1.642032	1.722899
O	0.420711	-1.228079	-2.681557
O	-2.754902	-0.614019	0.742628
N	-1.328579	-3.504885	0.787288
N	-1.467073	-4.184114	-0.366669
C	-0.309214	-2.281450	-0.727607
C	-0.653907	-2.368630	0.626813
C	-0.882467	-3.461302	-1.288424
C	0.460430	-1.301787	-1.463574
C	1.381895	-0.405346	-0.705369
C	-0.848292	-3.929486	-2.698005
C	-1.933280	-3.977140	2.010858
C	-0.642882	-0.240893	1.749877
C	-1.892573	0.194920	1.013150
C	1.430059	0.973295	-0.910795
C	2.268559	-0.967902	0.209065
C	-1.992076	1.617256	0.624073
C	2.308000	1.773451	-0.198007
C	3.173287	-0.192550	0.911966
C	3.175710	1.176729	0.703239
C	-2.944692	1.986825	-0.326305
C	-1.133706	2.584910	1.147162
C	-3.020456	3.297320	-0.763166
C	-1.223234	3.899160	0.719886
C	-2.158423	4.254643	-0.242295
H	-1.297793	-4.918380	-2.770267
H	-1.398670	-3.259246	-3.357894
H	0.171577	-3.992851	-3.077775
H	-2.480044	-4.885990	1.782653
H	-1.180069	-4.201683	2.763414
H	-2.627857	-3.238676	2.407202
H	-0.756519	0.022887	2.804874
H	0.236255	0.286661	1.386518
H	2.258845	-2.038235	0.369934
H	2.314212	2.844515	-0.345517
H	3.857486	-0.651253	1.611690
H	-3.612300	1.244406	-0.743339
H	-0.393979	2.329951	1.894580
H	-3.748529	3.573283	-1.514172
H	-0.557001	4.644417	1.132971
H	-2.215681	5.278334	-0.588341

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	1.724925
Cl2	C22	1.725927
O3	C15	1.416552
O3	C9	1.332939
O4	C11	1.220858
O5	C16	1.212920
N6	C14	1.444234
N6	N7	1.346161
N6	C9	1.331169
N7	C10	1.309142
C8	C11	1.446976
C8	C9	1.400310
C8	C10	1.426599
C10	C13	1.485693
C11	C12	1.492508
C12	C18	1.392419
C12	C17	1.394694
C13	H28	1.088662
C13	H29	1.089767
C13	H30	1.090125
C14	H32	1.088158
C14	H33	1.088510
C14	H31	1.084913
C15	H34	1.093395
C15	H35	1.087761
C15	C16	1.514737
C16	C19	1.477945
C17	C20	1.385315
C18	H36	1.082398
C18	C21	1.383392
C19	C24	1.395269
C19	C23	1.395449
C20	H37	1.081192
C20	C22	1.386089
C21	C22	1.385098
C21	H38	1.080810
C23	C25	1.383468
C23	H39	1.082037
C24	C26	1.384859
C24	H40	1.082051
C25	C27	1.389559
C25	H41	1.081784
C26	C27	1.388070
C26	H42	1.081625
C27	H43	1.082113

Solvation input


CPCM Dielectric	-0.04615631Eh
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	-2027.44126316	Eh
Nuclear Repulsion	2865.97087077	Eh
Electronic Energy	-4893.41213393	Eh
One Electron Energy	-8479.07282272	Eh
Two Electron Energy	3585.66068878	Eh
Potential Energy	-4048.93614036	Eh
Kinetic Energy	2021.49487720	Eh
Virial Ratio	2.00294158
Dispersion correction	-0.028704718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.09112	17.86247	0.77135
y	-11.90503	13.57609	1.67106
z	4.19269	-1.22054	2.97215
μ [Debye]			8.88579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44126316	Eh
Final Single Point Energy	-2027.46996788
CPCM Dielectric	-0.04615631	Eh
Nuclear Repulsion	2865.97087077	Eh
Dispersion correction	-0.028704718	Eh

Report data

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