diflufenican_CONF6_octanol

Title:	diflufenican_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358169
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_CONF6_octanol
H	-1.439791	0.293002	-0.669522
C	-1.392466	-0.393652	0.162818
C	-2.013120	-1.636085	0.081576
C	-2.788497	-1.964905	-1.158149
C	-1.950034	-2.540445	1.131158
C	-1.258242	-2.188213	2.281543
C	-0.639711	-0.956080	2.384116
H	-0.093719	-0.686612	3.279401
C	-0.702004	-0.065271	1.319585
O	0.035000	1.073998	1.482649
F	-3.990321	-1.367675	-1.162639
F	-3.011270	-3.275299	-1.288407
F	-2.160735	-1.563656	-2.271278
H	-1.197978	-2.885040	3.106682
H	1.771284	4.688710	-0.503129
C	0.905594	4.080710	-0.273890
C	1.061780	2.892212	0.425401
C	-0.100693	2.172776	0.709888
N	-1.301560	2.545495	0.339598
C	-1.427633	3.663378	-0.365897
H	-2.433883	3.930242	-0.665884
C	-0.354142	4.469064	-0.698547
H	-0.500583	5.377893	-1.264524
H	-2.426665	-3.508875	1.071927
C	2.421759	2.543782	0.935448
O	3.085432	3.396100	1.501308
N	2.901783	1.293870	0.746683
F	0.767395	-2.922747	-2.078095
C	1.282887	-1.886787	-1.406370
C	1.350283	-0.650552	-2.016892
H	0.999443	-0.514265	-3.030935
C	1.900521	0.409727	-1.312274
H	1.988979	1.375712	-1.791447
C	2.342786	0.249269	-0.004862
C	2.248654	-1.017594	0.560289
F	2.669772	-1.184097	1.818108
C	1.735939	-2.100886	-0.119222
H	1.672852	-3.074153	0.350299
H	3.797153	1.117795	1.186152

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	1.080057
C2	C9	1.386608
C2	C3	1.391205
C3	C5	1.386892
C3	C4	1.498750
C4	F13	1.339456
C4	F11	1.342045
C4	F12	1.335563
C5	C6	1.387815
C5	H24	1.080991
C6	C7	1.382481
C6	H14	1.081690
C7	H8	1.082707
C7	C9	1.389477
C9	O10	1.366638
O10	C18	1.350143
H15	C16	1.082420
C16	C17	1.387779
C16	C22	1.384950
C17	C25	1.493685
C17	C18	1.396375
C18	N19	1.310769
N19	C20	1.327886
C20	H21	1.083396
C20	C22	1.382812
C22	H23	1.080623
C25	N27	1.352159
C25	O26	1.219469
N27	H39	1.012829
N27	C34	1.403028
F28	C29	1.337968
C29	C37	1.381247
C29	C30	1.380419
C30	C32	1.386881
C30	H31	1.081640
C32	H33	1.081924
C32	C34	1.389486
C34	C35	1.390395
C35	C37	1.377728
C35	F36	1.336852
C37	H38	1.082441

Solvation input


CPCM Dielectric	-0.03123038Eh
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	-1490.01926147	Eh
Nuclear Repulsion	2793.78541295	Eh
Electronic Energy	-4283.80467442	Eh
One Electron Energy	-7601.66652505	Eh
Two Electron Energy	3317.86185062	Eh
Potential Energy	-2974.47059876	Eh
Kinetic Energy	1484.45133729	Eh
Virial Ratio	2.00375083
Dispersion correction	-0.025684215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.40460	-6.95546	0.44913
y	15.42963	-15.42036	0.00927
z	5.65426	-6.40900	-0.75474
μ [Debye]			2.23251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.01926147	Eh
Final Single Point Energy	-1490.04494568
CPCM Dielectric	-0.03123038	Eh
Nuclear Repulsion	2793.78541295	Eh
Dispersion correction	-0.025684215	Eh

Report data

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