fenquinotrione_CONF9_water

Title:	fenquinotrione_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376909
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H17ClN2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
fenquinotrione_CONF9_water
Cl	-2.209334	-4.344045	-0.314225
O	-4.473817	2.307124	1.540491
O	-1.246975	1.148664	-1.654168
O	-3.095753	0.239370	1.863156
O	0.202322	1.456042	0.990781
O	6.027143	1.966289	-0.160298
N	1.083932	-0.510052	0.260672
N	-1.484122	-1.552932	0.252551
C	-2.777885	1.683102	0.035980
C	-3.766423	3.704777	-1.733699
C	-4.135091	3.787665	-0.262931
C	-2.323372	3.256598	-1.893770
C	-3.788469	2.537840	0.462461
C	-2.054426	1.949756	-1.202527
C	-2.452143	0.543768	0.854632
C	-1.274952	-0.320998	0.514889
C	0.047842	0.304991	0.616589
C	0.900151	-1.846075	-0.055706
C	-0.410669	-2.351784	-0.034868
C	2.381522	0.085456	0.184329
C	1.974242	-2.679552	-0.366534
C	-0.609915	-3.708798	-0.332362
C	2.855409	0.513319	-1.049204
C	3.138019	0.269540	1.325681
C	1.735942	-4.007278	-0.650937
C	0.446848	-4.536224	-0.636589
C	4.087275	1.128908	-1.135443
C	4.375237	0.894836	1.249198
C	4.851590	1.334408	0.016008
C	6.807550	2.278999	0.980383
H	-4.432146	3.003399	-2.241061
H	-3.910372	4.677325	-2.202329
H	-5.193672	4.008048	-0.120098
H	-3.576703	4.599239	0.219345
H	-1.655445	3.997362	-1.437799
H	-2.039405	3.171793	-2.942597
H	2.984822	-2.298039	-0.378518
H	2.259673	0.367681	-1.941171
H	2.768916	-0.067051	2.285682
H	2.568456	-4.655279	-0.887747
H	0.280949	-5.580260	-0.861207
H	4.461282	1.467015	-2.093298
H	4.944160	1.032785	2.158107
H	6.261404	2.909251	1.686165
H	7.672896	2.828898	0.618342
H	7.153691	1.380772	1.497362
H	-4.137343	1.457050	1.948531

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	C22	1.721049
O2	C13	1.298106
O2	H47	1.001168
O3	C14	1.223808
O4	C15	1.234509
O5	C17	1.220165
O6	C29	1.346210
O6	C30	1.417031
N7	C20	1.429754
N7	C18	1.385218
N7	C17	1.365450
N8	C16	1.276806
N8	C19	1.368604
C9	C14	1.458903
C9	C15	1.440271
C9	C13	1.390591
C10	C12	1.519501
C10	H32	1.089121
C10	H31	1.092032
C10	C11	1.518534
C11	H34	1.096832
C11	C13	1.486070
C11	H33	1.090671
C12	C14	1.502659
C12	H35	1.096707
C12	H36	1.089893
C15	C16	1.499675
C16	C17	1.466966
C18	C21	1.394622
C18	C19	1.405142
C19	C22	1.403456
C20	C24	1.381615
C20	C23	1.388971
C21	C25	1.378596
C21	H37	1.080263
C22	C26	1.376203
C23	H38	1.082459
C23	C27	1.379812
C24	H39	1.082189
C24	C28	1.388363
C25	H40	1.081233
C25	C26	1.393468
C26	H41	1.080734
C27	H42	1.082443
C27	C29	1.397228
C28	H43	1.081119
C28	C29	1.393159
C30	H45	1.087330
C30	H44	1.092530
C30	H46	1.092654

Solvation input


CPCM Dielectric	-0.05456646Eh
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	-1794.56774321	Eh
Nuclear Repulsion	3022.78414376	Eh
Electronic Energy	-4817.35188697	Eh
One Electron Energy	-8467.55466705	Eh
Two Electron Energy	3650.20278007	Eh
Potential Energy	-3582.99226565	Eh
Kinetic Energy	1788.42452244	Eh
Virial Ratio	2.00343499
Dispersion correction	-0.024905906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.92628	-16.21528	1.71100
y	26.45238	-25.13173	1.32065
z	-3.77306	3.33883	-0.43423
μ [Debye]			5.60361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1794.56774321	Eh
Final Single Point Energy	-1794.59264911
CPCM Dielectric	-0.05456646	Eh
Nuclear Repulsion	3022.78414376	Eh
Dispersion correction	-0.024905906	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License