diflufenican_CONF32_octanol

Title:	diflufenican_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358182
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_CONF32_octanol
H	-2.818146	-0.934311	-1.435761
C	-3.241905	-0.567972	-0.510071
C	-4.532705	-0.892084	-0.114042
C	-5.396028	-1.788163	-0.948856
C	-5.045953	-0.405188	1.082584
C	-4.257311	0.401752	1.886216
C	-2.964298	0.726839	1.508737
H	-2.348084	1.345452	2.147900
C	-2.470514	0.237097	0.310980
O	-1.168072	0.460454	-0.064827
F	-5.672700	-2.934435	-0.310955
F	-4.834132	-2.115138	-2.114624
F	-6.576031	-1.220047	-1.230893
H	-4.652037	0.778928	2.819812
H	2.138975	3.368902	-0.894263
C	1.085262	3.174861	-0.734136
C	0.642189	1.881844	-0.506972
C	-0.737171	1.710280	-0.320661
N	-1.604796	2.688821	-0.367312
C	-1.161228	3.921455	-0.600963
H	-1.914352	4.699381	-0.647305
C	0.173280	4.221097	-0.783314
H	0.492386	5.236348	-0.970079
H	-6.050594	-0.652737	1.400305
C	1.569041	0.713614	-0.566081
O	1.327299	-0.256428	-1.258920
N	2.685873	0.859382	0.187701
F	7.272739	-2.190043	0.473291
C	6.142576	-1.474888	0.402114
C	5.027031	-2.023881	-0.190540
H	5.053018	-3.029257	-0.588890
C	3.860547	-1.276201	-0.271782
H	2.994011	-1.722373	-0.730051
C	3.804972	0.023095	0.229682
C	4.962431	0.520206	0.828374
F	4.930278	1.763658	1.331361
C	6.131114	-0.198606	0.930237
H	7.005628	0.231871	1.401134
H	2.735041	1.690882	0.758425

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	1.081979
C2	C9	1.384668
C2	C3	1.388543
C3	C5	1.390110
C3	C4	1.498399
C4	F12	1.334786
C4	F13	1.339667
C4	F11	1.340673
C5	H24	1.082373
C5	C6	1.385255
C6	C7	1.385660
C6	H14	1.081514
C7	C9	1.385024
C7	H8	1.082096
C9	O10	1.373854
O10	C18	1.346548
H15	C16	1.083330
C16	C22	1.388791
C16	C17	1.385572
C17	C25	1.492417
C17	C18	1.402419
C18	N19	1.308622
N19	C20	1.330689
C20	C22	1.379837
C20	H21	1.083749
C22	H23	1.080483
C25	N27	1.355267
C25	O26	1.216325
N27	H39	1.009721
N27	C34	1.397684
F28	C29	1.339321
C29	C30	1.377343
C29	C37	1.381282
C30	C32	1.387916
C30	H31	1.081730
C32	H33	1.077017
C32	C34	1.393817
C34	C35	1.394727
C35	F36	1.341716
C35	C37	1.375822
C37	H38	1.082511

Solvation input


CPCM Dielectric	-0.03236468Eh
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	-1490.02420698	Eh
Nuclear Repulsion	2448.57049438	Eh
Electronic Energy	-3938.59470135	Eh
One Electron Energy	-6911.81892617	Eh
Two Electron Energy	2973.22422482	Eh
Potential Energy	-2974.46584348	Eh
Kinetic Energy	1484.44163650	Eh
Virial Ratio	2.00376072
Dispersion correction	-0.016910962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.42708	-6.22332	1.20376
y	15.92237	-13.28732	2.63505
z	5.27766	-3.72804	1.54962
μ [Debye]			8.35083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.02420698	Eh
Final Single Point Energy	-1490.04111794
CPCM Dielectric	-0.03236468	Eh
Nuclear Repulsion	2448.57049438	Eh
Dispersion correction	-0.016910962	Eh

Report data

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