prodiamine_CONF9_octanol

Title:	prodiamine_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378335
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H17F3N4O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
prodiamine_CONF9_octanol
F	-4.357640	0.039634	1.039463
F	-4.087739	1.792963	-0.170068
F	-4.329977	-0.125891	-1.101869
O	-0.106241	-3.344006	0.148429
O	1.051321	-2.254444	1.565525
O	1.536246	2.366611	-1.377350
O	0.238905	3.541504	-0.156956
N	1.917502	-0.096623	-0.000264
N	0.265494	-2.299942	0.650547
N	0.629213	2.475737	-0.582941
N	-2.479804	-2.088038	0.096993
C	0.566250	0.043549	-0.007746
C	2.570507	-1.175031	-0.731483
C	2.769209	0.831510	0.734205
C	3.574805	-0.664900	-1.760170
C	3.674242	0.137061	1.748150
C	-0.297672	-1.061806	0.161406
C	-0.073619	1.287493	-0.166005
C	-1.712596	-0.997951	0.052294
C	-2.274520	0.307946	-0.026638
C	-1.453753	1.404290	-0.108495
C	4.121841	-1.818829	-2.586096
C	4.448487	1.164685	2.559379
C	-3.754772	0.507667	-0.066599
H	3.068422	-1.874192	-0.053010
H	1.810039	-1.738852	-1.273984
H	2.131948	1.525935	1.284352
H	3.384282	1.428244	0.055481
H	3.087542	0.064164	-2.411545
H	4.401669	-0.147961	-1.267586
H	3.073148	-0.484733	2.414317
H	4.378318	-0.527391	1.241717
H	-1.888410	2.387667	-0.218651
H	3.331788	-2.310799	-3.156462
H	4.872230	-1.471784	-3.296903
H	4.593343	-2.574913	-1.955274
H	3.778560	1.803065	3.138222
H	5.126809	0.679012	3.261499
H	5.049539	1.812393	1.918370
H	-3.480402	-2.052734	0.178029
H	-2.076890	-3.008534	0.043592

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C24	1.343830
F2	C24	1.331750
F3	C24	1.343146
O4	N9	1.216708
O5	N9	1.206971
O6	N10	1.210662
O7	N10	1.212297
N8	C14	1.458177
N8	C13	1.457416
N8	C12	1.358524
N9	C17	1.445474
N10	C18	1.442128
N11	H41	1.006233
N11	C19	1.333753
N11	H40	1.004495
C12	C18	1.407791
C12	C17	1.413076
C13	H26	1.091106
C13	H25	1.094107
C13	C15	1.525466
C14	C16	1.526247
C14	H27	1.091325
C14	H28	1.093194
C15	H30	1.092506
C15	C22	1.520840
C15	H29	1.092359
C16	C23	1.521039
C16	H31	1.091659
C16	H32	1.092563
C17	C19	1.420561
C18	C21	1.386261
C19	C20	1.423852
C20	C21	1.371980
C20	C24	1.494199
C21	H33	1.080783
C22	H35	1.090308
C22	H36	1.091748
C22	H34	1.091575
C23	H39	1.091642
C23	H37	1.091508
C23	H38	1.090400

Solvation input


CPCM Dielectric	-0.02557900Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1325.05164638	Eh
Nuclear Repulsion	2326.14208945	Eh
Electronic Energy	-3651.19373583	Eh
One Electron Energy	-6439.55464264	Eh
Two Electron Energy	2788.36090681	Eh
Potential Energy	-2645.06708354	Eh
Kinetic Energy	1320.01543716	Eh
Virial Ratio	2.00381527
Dispersion correction	-0.022333897	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.89309	-54.00803	-0.11494
y	-7.76431	6.40904	-1.35527
z	0.19204	-0.20066	-0.00862
μ [Debye]			3.45727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1325.05164638	Eh
Final Single Point Energy	-1325.07398028
CPCM Dielectric	-0.025579	Eh
Nuclear Repulsion	2326.14208945	Eh
Dispersion correction	-0.022333897	Eh

Report data

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