naproanilide_CONF35_water

Title:	naproanilide_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379300
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_water
O	0.288617	-1.945990	0.588323
O	-2.414734	-1.643059	-1.685003
N	-2.032017	-0.549586	0.281134
C	-0.677180	-2.485064	-0.294579
C	3.272350	0.122707	0.578870
C	3.233914	0.697599	-0.718092
C	1.231261	-1.085524	0.114018
C	2.254485	-0.769173	0.972316
C	2.168897	0.349413	-1.574757
C	1.188942	-0.520871	-1.180853
C	-1.791504	-1.497558	-0.644247
C	-1.280068	-3.703314	0.382597
C	4.344583	0.459895	1.441603
C	4.256527	1.592482	-1.111763
C	5.320560	1.325442	1.032250
C	5.277854	1.900564	-0.256859
C	-2.996634	0.466956	0.285986
C	-3.938110	0.668589	-0.723364
C	-2.991631	1.320440	1.391964
C	-4.850040	1.710446	-0.610045
C	-3.907992	2.352425	1.491209
C	-4.846481	2.556382	0.487848
H	2.284704	-1.208584	1.962504
H	2.127936	0.781138	-2.567107
H	0.400272	-0.757948	-1.881519
H	-1.753857	-3.442154	1.329040
H	-0.508929	-4.449662	0.569796
H	-2.031299	-4.154343	-0.263722
H	4.380209	0.020451	2.431002
H	4.217344	2.028930	-2.102549
H	-1.441785	-0.572157	1.102493
H	6.135137	1.574598	1.699800
H	6.057558	2.585131	-0.563546
H	-3.977322	0.032511	-1.591409
H	-2.261966	1.170859	2.179516
H	-5.574522	1.854749	-1.400968
H	-3.885488	2.999186	2.358319
H	-5.563754	3.362591	0.562289
H	-0.213061	-2.792238	-1.237047

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	1.361596
O1	C4	1.415232
O2	C11	1.221785
N3	C17	1.401380
N3	H31	1.011689
N3	C11	1.346413
C4	C11	1.529429
C4	C12	1.518609
C4	H39	1.094536
C5	C8	1.409361
C5	C13	1.416929
C5	C6	1.419186
C6	C9	1.410450
C6	C14	1.414754
C7	C10	1.413264
C7	C8	1.372494
C8	H23	1.083729
C9	H24	1.082969
C9	C10	1.368527
C10	H25	1.081267
C12	H27	1.089373
C12	H28	1.088808
C12	H26	1.090154
C13	C15	1.367213
C13	H29	1.083185
C14	H30	1.083365
C14	C16	1.367071
C15	H32	1.082237
C15	C16	1.412229
C16	H33	1.081955
C17	C18	1.394927
C17	C19	1.397014
C18	C20	1.389217
C18	H34	1.076863
C19	H35	1.083985
C19	C21	1.383676
C20	C22	1.385998
C20	H36	1.082246
C21	H37	1.081982
C21	C22	1.388918
C22	H38	1.081663

Solvation input


CPCM Dielectric	-0.03224450Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-939.56868835	Eh
Nuclear Repulsion	1644.84173730	Eh
Electronic Energy	-2584.41042565	Eh
One Electron Energy	-4541.25266696	Eh
Two Electron Energy	1956.84224131	Eh
Potential Energy	-1874.97602625	Eh
Kinetic Energy	935.40733790	Eh
Virial Ratio	2.00444870
Dispersion correction	-0.016486143	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.50782	2.09517	0.58734
y	-0.93629	1.20911	0.27283
z	2.31460	-1.07408	1.24052
μ [Debye]			3.55697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.56868835	Eh
Final Single Point Energy	-939.58517449
CPCM Dielectric	-0.0322445	Eh
Nuclear Repulsion	1644.8417373	Eh
Dispersion correction	-0.016486143	Eh

Report data

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