benalaxyl_CONF74_water

Title:	benalaxyl_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380845
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
benalaxyl_CONF74_water
O	3.589741	1.197945	-0.430387
O	0.503260	1.664063	-0.646623
O	2.422989	0.553607	1.360838
N	0.566729	-0.571319	-0.523423
C	2.006574	-0.502476	-0.775498
C	-0.105694	-1.830077	-0.553431
C	-0.436906	-2.379655	-1.797307
C	-0.399553	-2.489637	0.641746
C	-0.099837	0.607283	-0.512525
C	-1.607336	0.580503	-0.359328
C	2.699982	-1.845960	-0.584982
C	2.654012	0.489097	0.178800
C	-1.073087	-3.615222	-1.827153
C	-1.036858	-3.726669	0.570829
C	-2.096723	1.772078	0.412462
C	-0.107261	-1.664738	-3.073367
C	-0.097387	-1.886752	1.979204
C	-1.369837	-4.286262	-0.650353
C	-2.314879	1.673237	1.783292
C	-2.316381	2.995140	-0.214818
C	-2.743474	2.772015	2.515855
C	-2.746735	4.095259	0.513533
C	-2.959712	3.987663	1.882054
C	4.352187	2.103926	0.370011
H	2.183575	-0.159831	-1.798681
H	-1.952716	-0.340874	0.106404
H	-2.027111	0.584064	-1.370853
H	3.770443	-1.723569	-0.748897
H	2.554017	-2.243178	0.418969
H	2.348759	-2.584074	-1.303806
H	-1.337077	-4.054966	-2.780791
H	-1.271573	-4.253859	1.487355
H	0.969987	-1.615443	-3.245819
H	-0.544057	-2.179814	-3.927207
H	-0.480252	-0.639374	-3.084748
H	0.762141	-1.221518	1.961615
H	-0.947906	-1.301200	2.339458
H	0.085037	-2.663116	2.721509
H	-1.862936	-5.248820	-0.687300
H	-2.153747	0.727338	2.287453
H	-2.160382	3.087042	-1.282559
H	-2.909850	2.676046	3.580879
H	-2.917364	5.038754	0.011595
H	-3.296100	4.845178	2.449796
H	3.717282	2.869365	0.815156
H	5.060251	2.575016	-0.305127
H	4.897423	1.581846	1.155600

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	C12	1.322559
O1	C24	1.429252
O2	C9	1.224129
O3	C12	1.206129
N4	C5	1.463364
N4	C9	1.354080
N4	C6	1.427419
C5	H25	1.093453
C5	C12	1.520881
C5	C11	1.523831
C6	C7	1.399630
C6	C8	1.396360
C7	C16	1.499367
C7	C13	1.390051
C8	C17	1.497855
C8	C14	1.393354
C9	C10	1.515500
C10	H27	1.095174
C10	H26	1.088636
C10	C15	1.501669
C11	H30	1.088521
C11	H28	1.089832
C11	H29	1.089498
C13	C18	1.386800
C13	H31	1.082816
C14	C18	1.383945
C14	H32	1.083070
C15	C19	1.391595
C15	C20	1.391981
C16	H33	1.092077
C16	H35	1.091157
C16	H34	1.088640
C17	H38	1.089512
C17	H36	1.087030
C17	H37	1.093635
C18	H39	1.082141
C19	C21	1.388400
C19	H40	1.083913
C20	H41	1.082983
C20	C22	1.387790
C21	H42	1.082205
C21	C23	1.387899
C22	H43	1.082238
C22	C23	1.389167
C23	H44	1.082044
C24	H46	1.085860
C24	H45	1.089567
C24	H47	1.089495

Solvation input


CPCM Dielectric	-0.03986433Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1056.53944242	Eh
Nuclear Repulsion	2124.79391873	Eh
Electronic Energy	-3181.33336115	Eh
One Electron Energy	-5660.28061451	Eh
Two Electron Energy	2478.94725336	Eh
Potential Energy	-2108.42779388	Eh
Kinetic Energy	1051.88835146	Eh
Virial Ratio	2.00442166
Dispersion correction	-0.026737463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.63288	-2.62760	0.00528
y	-5.97765	4.09839	-1.87926
z	-1.25699	0.27866	-0.97834
μ [Debye]			5.38524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.53944242	Eh
Final Single Point Energy	-1056.56617989
CPCM Dielectric	-0.03986433	Eh
Nuclear Repulsion	2124.79391873	Eh
Dispersion correction	-0.026737463	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License