ipflufenoquin_CONF16_water

Title:	ipflufenoquin_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380520
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_CONF16_water
C	4.924944	-0.850067	0.462422
C	4.160907	-1.926739	0.925220
C	2.795435	-1.861376	0.859597
C	2.159474	-0.722065	0.324623
C	4.334967	0.268844	-0.049576
C	2.932827	0.366799	-0.134890
C	0.235803	0.513897	-0.353504
N	2.387946	1.488184	-0.653161
C	0.756926	-0.610654	0.210108
F	6.258893	-0.917139	0.518137
H	4.662324	-2.797825	1.325693
H	2.194490	-2.688867	1.212652
F	5.088265	1.280278	-0.478656
C	1.091642	1.575733	-0.768081
O	-1.090157	0.750784	-0.526505
H	0.130877	-1.423417	0.557072
C	0.501180	2.824749	-1.333552
H	1.289464	3.523169	-1.603503
H	-0.158442	3.313215	-0.613089
H	-0.095516	2.618252	-2.223552
C	-3.195938	-0.166960	0.066339
C	-4.130792	-1.153420	-0.242554
F	-5.351930	-1.122305	0.314551
C	-3.902401	-2.200266	-1.115105
H	-4.679083	-2.933729	-1.286213
C	-2.685852	-2.273118	-1.767478
H	-2.488970	-3.076953	-2.463111
C	-1.732088	-1.296370	-1.549876
H	-0.792925	-1.324474	-2.086703
C	-1.995923	-0.270673	-0.653173
C	-3.432817	1.000467	1.047897
C	-3.793452	2.249941	0.243916
C	-4.528414	0.748751	2.083604
H	-2.998000	2.546788	-0.441068
H	-3.990367	3.087963	0.915372
H	-4.692264	2.077311	-0.348254
H	-4.490622	1.562939	2.807979
H	-4.384139	-0.186237	2.626153
H	-5.523843	0.754646	1.651179
O	-2.267217	1.210854	1.833042
H	-1.634602	1.726874	1.323704

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	C5	1.364616
C1	F10	1.336796
C1	C2	1.398984
C2	H11	1.081937
C2	C3	1.368610
C3	H12	1.081908
C3	C4	1.410203
C4	C9	1.411619
C4	C6	1.412392
C5	C6	1.408144
C5	F13	1.332128
C6	N8	1.350187
C7	O15	1.358019
C7	C14	1.425423
C7	C9	1.361559
N8	C14	1.304330
C9	H16	1.083007
C14	C17	1.492797
O15	C30	1.371069
C17	H20	1.091232
C17	H18	1.087224
C17	H19	1.092139
C21	C30	1.403029
C21	C22	1.393725
C21	C31	1.543520
C22	F23	1.342577
C22	C24	1.381808
C24	C26	1.382349
C24	H25	1.081888
C26	C28	1.382408
C26	H27	1.081119
C28	C30	1.387710
C28	H29	1.082128
C31	C33	1.528523
C31	O40	1.421034
C31	C32	1.528930
C32	H34	1.090901
C32	H35	1.091746
C32	H36	1.090105
C33	H37	1.090435
C33	H39	1.085313
C33	H38	1.090586
O40	H41	0.962239

Solvation input


CPCM Dielectric	-0.03107844Eh
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	-1238.51111003	Eh
Nuclear Repulsion	2187.01394421	Eh
Electronic Energy	-3425.52505424	Eh
One Electron Energy	-6040.60306435	Eh
Two Electron Energy	2615.07801010	Eh
Potential Energy	-2472.05698234	Eh
Kinetic Energy	1233.54587231	Eh
Virial Ratio	2.00402517
Dispersion correction	-0.020911970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.52118	29.83546	-1.68572
y	7.12906	-8.36373	-1.23467
z	0.99722	-1.73475	-0.73753
μ [Debye]			5.63225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51111003	Eh
Final Single Point Energy	-1238.532022
CPCM Dielectric	-0.03107844	Eh
Nuclear Repulsion	2187.01394421	Eh
Dispersion correction	-0.020911970	Eh

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