ipflufenoquin_CONF48_octanol

Title:	ipflufenoquin_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380537
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_CONF48_octanol
C	4.434041	-0.787298	1.004250
C	3.615454	-1.911482	1.152489
C	2.330940	-1.879124	0.681957
C	1.831450	-0.722098	0.051063
C	3.978531	0.344473	0.391068
C	2.662696	0.408505	-0.107142
C	0.107155	0.540335	-1.019771
N	2.246643	1.543611	-0.707622
C	0.508611	-0.622713	-0.432914
F	5.684327	-0.825256	1.476486
H	4.012750	-2.791668	1.641323
H	1.689583	-2.743283	0.796023
F	4.773897	1.404917	0.262294
C	1.025896	1.627140	-1.154639
O	-1.134331	0.775288	-1.500219
H	-0.157412	-1.469320	-0.321056
C	0.585699	2.893436	-1.812856
H	-0.267941	3.335740	-1.295577
H	0.277398	2.721297	-2.846404
H	1.399586	3.615036	-1.814683
C	-2.838550	-0.165569	-0.043218
C	-3.799596	-1.176769	0.024206
F	-4.542227	-1.301922	1.139323
C	-4.065218	-2.086296	-0.978115
H	-4.833358	-2.834918	-0.832820
C	-3.339929	-2.011011	-2.153160
H	-3.530307	-2.707829	-2.957870
C	-2.363570	-1.042465	-2.282616
H	-1.774666	-0.966420	-3.187830
C	-2.121518	-0.147252	-1.249032
C	-2.668886	0.819984	1.134298
C	-3.976944	1.581940	1.362497
C	-2.223757	0.073019	2.393698
H	-4.268939	2.127988	0.463467
H	-3.836909	2.306692	2.166337
H	-4.803735	0.936932	1.645486
H	-2.083105	0.785296	3.208957
H	-1.272562	-0.437630	2.223152
H	-2.940667	-0.670631	2.730872
O	-1.719895	1.827311	0.851542
H	-0.851889	1.542562	1.157053

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	1.337035
C1	C2	1.398517
C1	C5	1.365426
C2	H11	1.082372
C2	C3	1.368365
C3	H12	1.082183
C3	C4	1.409336
C4	C6	1.412183
C4	C9	1.412096
C5	C6	1.408451
C5	F13	1.331815
C6	N8	1.349867
C7	O15	1.351784
C7	C14	1.429482
C7	C9	1.363176
N8	C14	1.302699
C9	H16	1.082978
C14	C17	1.493495
O15	C30	1.374305
C17	H20	1.087714
C17	H18	1.091747
C17	H19	1.092201
C21	C30	1.403017
C21	C31	1.544877
C21	C22	1.396668
C22	F23	1.345604
C22	C24	1.379290
C24	H25	1.082398
C24	C26	1.382911
C26	C28	1.381346
C26	H27	1.081368
C28	H29	1.082591
C28	C30	1.388629
C31	C32	1.530904
C31	O40	1.412531
C31	C33	1.530420
C32	H35	1.091345
C32	H36	1.086141
C32	H34	1.091643
C33	H37	1.091682
C33	H39	1.086583
C33	H38	1.092987
O40	H41	0.963251

Solvation input


CPCM Dielectric	-0.02617689Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
C	1.8500
N	1.8900
F	1.7300
H	1.2000
O	1.6280

Total SCF energy

	Value	Units
Total Energy	-1238.51767987	Eh
Nuclear Repulsion	2230.71110742	Eh
Electronic Energy	-3469.22878729	Eh
One Electron Energy	-6128.11193220	Eh
Two Electron Energy	2658.88314491	Eh
Potential Energy	-2472.05767152	Eh
Kinetic Energy	1233.53999165	Eh
Virial Ratio	2.00403529
Dispersion correction	-0.022130586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.27722	25.46805	-1.80917
y	3.25701	-5.41341	-2.15640
z	-0.10003	0.03116	-0.06887
μ [Debye]			7.15681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51767987	Eh
Final Single Point Energy	-1238.53981045
CPCM Dielectric	-0.02617689	Eh
Nuclear Repulsion	2230.71110742	Eh
Dispersion correction	-0.022130586	Eh

Report data

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