ipflufenoquin_CONF46_water

Title:	ipflufenoquin_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380506
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H16F3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
ipflufenoquin_CONF46_water
C	4.446893	-0.797993	0.991857
C	3.624175	-1.917496	1.149659
C	2.335133	-1.875628	0.692526
C	1.837287	-0.715812	0.065265
C	3.992105	0.335945	0.382221
C	2.672753	0.409232	-0.103889
C	0.112846	0.549507	-0.996322
N	2.258711	1.546720	-0.704699
C	0.510168	-0.612340	-0.405448
F	5.702119	-0.840664	1.450074
H	4.019607	-2.800358	1.634191
H	1.688500	-2.734618	0.812480
F	4.796483	1.389562	0.245135
C	1.033275	1.631525	-1.141882
O	-1.133634	0.789450	-1.469880
H	-0.157823	-1.455227	-0.280596
C	0.588814	2.893861	-1.802823
H	-0.253438	3.343641	-1.274587
H	0.262396	2.712384	-2.828212
H	1.403504	3.612979	-1.825760
C	-2.854282	-0.161380	-0.038829
C	-3.814259	-1.174633	0.013890
F	-4.582158	-1.291620	1.112608
C	-4.047340	-2.098087	-0.983639
H	-4.813978	-2.849774	-0.850691
C	-3.291452	-2.032919	-2.140184
H	-3.455063	-2.741364	-2.940039
C	-2.321319	-1.056802	-2.257963
H	-1.711889	-0.986278	-3.149445
C	-2.113829	-0.147586	-1.229523
C	-2.711660	0.828840	1.138422
C	-4.014795	1.610333	1.313707
C	-2.319162	0.085478	2.416634
H	-4.253650	2.171073	0.409245
H	-3.905595	2.320501	2.134379
H	-4.862225	0.972716	1.544805
H	-3.054917	-0.647535	2.732502
H	-2.199902	0.802929	3.230090
H	-1.367424	-0.433302	2.279856
O	-1.734644	1.822076	0.891937
H	-0.877714	1.498148	1.189335

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	F10	1.336928
C1	C2	1.398232
C1	C5	1.365395
C2	H11	1.081935
C2	C3	1.368339
C3	H12	1.081844
C3	C4	1.409425
C4	C6	1.411503
C4	C9	1.411921
C5	C6	1.407964
C5	F13	1.332638
C6	N8	1.351400
C7	O15	1.354822
C7	C14	1.427985
C7	C9	1.362676
N8	C14	1.303846
C9	H16	1.082709
C14	C17	1.492609
O15	C30	1.377167
C17	H20	1.086911
C17	H18	1.091203
C17	H19	1.091286
C21	C30	1.402217
C21	C31	1.544926
C21	C22	1.396788
C22	F23	1.345562
C22	C24	1.379187
C24	H25	1.081870
C24	C26	1.383188
C26	C28	1.381244
C26	H27	1.080940
C28	H29	1.082182
C28	C30	1.388314
C31	C32	1.529581
C31	O40	1.414861
C31	C33	1.529859
C32	H35	1.090764
C32	H36	1.085403
C32	H34	1.090657
C33	H38	1.091178
C33	H37	1.085549
C33	H39	1.092541
O40	H41	0.963174

Solvation input


CPCM Dielectric	-0.03162915Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
C	1.8500
N	1.8900
F	1.7300
H	1.2000
O	1.5200

Total SCF energy

	Value	Units
Total Energy	-1238.50969593	Eh
Nuclear Repulsion	2228.41756671	Eh
Electronic Energy	-3466.92726264	Eh
One Electron Energy	-6123.56412853	Eh
Two Electron Energy	2656.63686589	Eh
Potential Energy	-2472.06021055	Eh
Kinetic Energy	1233.55051462	Eh
Virial Ratio	2.00402025
Dispersion correction	-0.022027601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.53729	25.65822	-1.87907
y	3.30848	-5.65782	-2.34934
z	-0.03409	-0.01668	-0.05077
μ [Debye]			7.64776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.50969593	Eh
Final Single Point Energy	-1238.53172353
CPCM Dielectric	-0.03162915	Eh
Nuclear Repulsion	2228.41756671	Eh
Dispersion correction	-0.022027601	Eh

Report data

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