naproanilide_CONF35_octanol

Title:	naproanilide_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379319
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
naproanilide_CONF35_octanol
O	0.285313	-1.940144	0.583607
O	-2.433226	-1.650663	-1.672084
N	-2.029244	-0.545553	0.283844
C	-0.679448	-2.483911	-0.295922
C	3.271971	0.119595	0.576794
C	3.234409	0.697007	-0.719579
C	1.228320	-1.084431	0.109692
C	2.252850	-0.771305	0.968057
C	2.169580	0.350669	-1.577052
C	1.187619	-0.517685	-1.184246
C	-1.799821	-1.499777	-0.642194
C	-1.272015	-3.706648	0.383619
C	4.344370	0.454342	1.439970
C	4.256804	1.593324	-1.109921
C	5.319931	1.321470	1.033461
C	5.277040	1.900362	-0.253484
C	-2.994782	0.469195	0.289770
C	-3.935097	0.668916	-0.721419
C	-2.993331	1.325407	1.394249
C	-4.848221	1.709842	-0.611409
C	-3.911183	2.356359	1.490061
C	-4.848069	2.557608	0.484754
H	2.281089	-1.214100	1.957119
H	2.129303	0.782902	-2.569527
H	0.397033	-0.752963	-1.883876
H	-1.746526	-3.449124	1.331168
H	-0.493968	-4.446340	0.571469
H	-2.020465	-4.165408	-0.260940
H	4.381361	0.011973	2.428329
H	4.218354	2.033672	-2.099325
H	-1.436925	-0.567329	1.103209
H	6.134782	1.568803	1.701929
H	6.055878	2.587581	-0.557525
H	-3.969142	0.031319	-1.588947
H	-2.265235	1.179960	2.184507
H	-5.570960	1.852612	-1.404676
H	-3.891058	3.004925	2.356376
H	-5.566596	3.363483	0.556180
H	-0.217925	-2.789689	-1.240587

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C7	1.358713
O1	C4	1.414220
O2	C11	1.218459
N3	C17	1.400718
N3	H31	1.011274
N3	C11	1.349342
C4	C11	1.530902
C4	C12	1.519209
C4	H39	1.094941
C5	C8	1.409041
C5	C13	1.416746
C5	C6	1.419647
C6	C9	1.410344
C6	C14	1.414582
C7	C10	1.413200
C7	C8	1.372771
C8	H23	1.084024
C9	H24	1.083261
C9	C10	1.368423
C10	H25	1.081603
C12	H27	1.089857
C12	H28	1.089080
C12	H26	1.090563
C13	C15	1.367070
C13	H29	1.083472
C14	H30	1.083654
C14	C16	1.366981
C15	H32	1.082592
C15	C16	1.411801
C16	H33	1.082266
C17	C18	1.395200
C17	C19	1.397489
C18	C20	1.389037
C18	H34	1.077169
C19	H35	1.084337
C19	C21	1.383653
C20	C22	1.385742
C20	H36	1.082593
C21	H37	1.082379
C21	C22	1.388848
C22	H38	1.082043

Solvation input


CPCM Dielectric	-0.02686161Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-939.57830753	Eh
Nuclear Repulsion	1644.87051410	Eh
Electronic Energy	-2584.44882162	Eh
One Electron Energy	-4541.22765262	Eh
Two Electron Energy	1956.77883100	Eh
Potential Energy	-1874.98485848	Eh
Kinetic Energy	935.40655095	Eh
Virial Ratio	2.00445983
Dispersion correction	-0.016478551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.46076	2.03154	0.57078
y	-0.93755	1.15867	0.22112
z	2.30955	-1.18597	1.12358
μ [Debye]			3.25222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.57830753	Eh
Final Single Point Energy	-939.59478608
CPCM Dielectric	-0.02686161	Eh
Nuclear Repulsion	1644.8705141	Eh
Dispersion correction	-0.016478551	Eh

Report data

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