prodiamine_CONF8_octanol

Title:	prodiamine_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378336
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_CONF8_octanol
F	-4.367340	-0.171641	-0.841614
F	-4.182066	0.129141	1.276528
F	-4.047986	1.803824	-0.067093
O	1.067499	-2.483154	-1.211620
O	-0.026947	-3.266929	0.438130
O	1.530661	2.534857	1.172159
O	0.281835	3.584971	-0.203770
N	1.983403	-0.027524	-0.073286
N	0.321266	-2.344034	-0.274105
N	0.657917	2.565032	0.333560
N	-2.409533	-2.049985	0.205321
C	0.631664	0.088846	-0.017658
C	2.694547	-1.015744	0.732483
C	2.806398	0.922586	-0.818712
C	3.710162	-0.393896	1.686695
C	3.759868	0.265071	-1.812648
C	-0.229347	-1.034083	-0.008487
C	-0.024961	1.337748	0.010360
C	-1.643513	-0.961895	0.095767
C	-2.218214	0.335479	0.000744
C	-1.405233	1.438861	-0.052867
C	4.298655	-1.460769	2.597260
C	3.074571	-0.332113	-3.030166
C	-3.696241	0.528532	0.089987
H	1.971637	-1.550899	1.348711
H	3.194101	-1.755490	0.100518
H	3.381760	1.551028	-0.136428
H	2.153558	1.582370	-1.391872
H	4.516879	0.090806	1.132944
H	3.221671	0.380036	2.283218
H	4.446000	1.052371	-2.135752
H	4.384827	-0.482782	-1.318186
H	-1.845475	2.426020	-0.048269
H	3.528949	-1.931652	3.211970
H	4.791069	-2.248116	2.023033
H	5.041896	-1.033571	3.271118
H	2.485504	0.422085	-3.556527
H	3.808458	-0.724860	-3.736030
H	2.404833	-1.148841	-2.769328
H	-3.405238	-2.026695	0.074441
H	-2.011578	-2.958252	0.373750

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	1.344804
F2	C24	1.342914
F3	C24	1.332204
O4	N9	1.206297
O5	N9	1.216662
O6	N10	1.210719
O7	N10	1.212616
N8	C14	1.461400
N8	C13	1.459989
N8	C12	1.357879
N9	C17	1.445579
N10	C18	1.441182
N11	H40	1.004540
N11	C19	1.335189
N11	H41	1.005826
C12	C17	1.415060
C12	C18	1.411275
C13	H25	1.090287
C13	C15	1.526004
C13	H26	1.093690
C14	H27	1.091555
C14	C16	1.526217
C14	H28	1.090884
C15	C22	1.521075
C15	H29	1.091956
C15	H30	1.092444
C16	C23	1.519411
C16	H31	1.093167
C16	H32	1.092863
C17	C19	1.419840
C18	C21	1.385414
C19	C20	1.422143
C20	C24	1.493251
C20	C21	1.371592
C21	H33	1.080887
C22	H35	1.091844
C22	H34	1.091809
C22	H36	1.090408
C23	H37	1.092186
C23	H39	1.087948
C23	H38	1.091368

Solvation input


CPCM Dielectric	-0.02505682Eh
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	-1325.05037887	Eh
Nuclear Repulsion	2342.22417399	Eh
Electronic Energy	-3667.27455286	Eh
One Electron Energy	-6471.68445400	Eh
Two Electron Energy	2804.40990115	Eh
Potential Energy	-2645.06513097	Eh
Kinetic Energy	1320.01475210	Eh
Virial Ratio	2.00381483
Dispersion correction	-0.022988506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.27207	-51.20769	0.06438
y	-9.53589	8.27643	-1.25946
z	-1.72653	1.72123	-0.00530
μ [Debye]			3.20550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1325.05037887	Eh
Final Single Point Energy	-1325.07336737
CPCM Dielectric	-0.02505682	Eh
Nuclear Repulsion	2342.22417399	Eh
Dispersion correction	-0.022988506	Eh

Report data

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