diflufenican_CONF47_octanol

Title:	diflufenican_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358180
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H11F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
diflufenican_CONF47_octanol
H	-1.690326	-1.311866	-0.530163
C	-2.448094	-0.744994	-0.002578
C	-3.659583	-1.321734	0.363380
C	-3.905170	-2.754400	0.002439
C	-4.620228	-0.576854	1.029963
C	-4.346463	0.744874	1.353888
C	-3.134742	1.326896	1.023827
H	-2.931109	2.347637	1.314500
C	-2.193640	0.572527	0.334338
O	-0.935178	1.030102	0.043692
F	-4.117682	-2.906472	-1.312498
F	-4.967198	-3.265045	0.629720
F	-2.858408	-3.532145	0.310602
H	-5.086611	1.328509	1.884360
H	1.898808	4.331693	-0.998333
C	0.887432	3.946867	-0.980156
C	0.649678	2.664976	-0.506397
C	-0.689113	2.249597	-0.479182
N	-1.687197	2.969797	-0.924654
C	-1.431970	4.182100	-1.405988
H	-2.285039	4.741069	-1.771909
C	-0.162544	4.724751	-1.442959
H	0.002550	5.721680	-1.825556
H	-5.571658	-1.005912	1.311516
C	1.820499	1.864575	-0.035721
O	2.744261	2.400254	0.550672
N	1.817849	0.551348	-0.350518
F	5.809667	-2.993922	0.992077
C	4.841169	-2.124579	0.684235
C	3.570762	-2.327036	1.185919
H	3.356093	-3.171371	1.826878
C	2.581945	-1.414638	0.855134
H	1.579606	-1.545904	1.242306
C	2.846035	-0.331625	0.026636
C	4.139171	-0.180401	-0.457499
F	4.409198	0.832455	-1.280777
C	5.154571	-1.056389	-0.133483
H	6.154394	-0.917343	-0.524637
H	1.014678	0.148704	-0.809933

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	C2	1.083468
C2	C9	1.383518
C2	C3	1.390777
C3	C5	1.386369
C3	C4	1.497706
C4	F13	1.339986
C4	F11	1.340652
C4	F12	1.334969
C5	H24	1.081010
C5	C6	1.388106
C6	C7	1.384181
C6	H14	1.081596
C7	C9	1.389295
C7	H8	1.080680
C9	O10	1.370247
O10	C18	1.349486
H15	C16	1.082267
C16	C22	1.386268
C16	C17	1.387162
C17	C25	1.494322
C17	C18	1.402013
C18	N19	1.308933
N19	C20	1.329098
C20	C22	1.381043
C20	H21	1.083546
C22	H23	1.080511
C25	O26	1.218255
C25	N27	1.350433
N27	H39	1.009093
N27	C34	1.406788
F28	C29	1.337353
C29	C37	1.381272
C29	C30	1.380800
C30	C32	1.385514
C30	H31	1.081579
C32	H33	1.082505
C32	C34	1.388910
C34	C35	1.389049
C35	F36	1.332884
C35	C37	1.379630
C37	H38	1.082581

Solvation input


CPCM Dielectric	-0.03278555Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
O	1.6280
F	1.7300
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1490.02347065	Eh
Nuclear Repulsion	2513.40299075	Eh
Electronic Energy	-4003.42646140	Eh
One Electron Energy	-7040.95270353	Eh
Two Electron Energy	3037.52624213	Eh
Potential Energy	-2974.47463449	Eh
Kinetic Energy	1484.45116384	Eh
Virial Ratio	2.00375378
Dispersion correction	-0.017882137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.61493	0.21629	-1.39863
y	21.02771	-20.30910	0.71861
z	1.70424	-2.12983	-0.42559
μ [Debye]			4.14064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.02347065	Eh
Final Single Point Energy	-1490.04135279
CPCM Dielectric	-0.03278555	Eh
Nuclear Repulsion	2513.40299075	Eh
Dispersion correction	-0.017882137	Eh

Report data

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