benalaxyl_CONF7_water

Title:	benalaxyl_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380849
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_CONF7_water
O	3.936967	1.051672	-0.872557
O	1.388418	1.888345	0.709530
O	3.508758	-0.225657	0.907713
N	0.774303	-0.153023	0.022227
C	1.908287	-0.135758	-0.901645
C	-0.208067	-1.184840	-0.062031
C	-1.143356	-1.140185	-1.100036
C	-0.203826	-2.219414	0.878712
C	0.593072	0.956754	0.777336
C	-0.615412	1.030448	1.687349
C	2.153555	-1.488215	-1.560331
C	3.178279	0.240952	-0.154486
C	-2.098806	-2.148124	-1.173000
C	-1.183053	-3.203489	0.778245
C	-1.863319	1.412425	0.930476
C	-1.134359	-0.047925	-2.125050
C	0.806582	-2.277877	1.983824
C	-2.123697	-3.169424	-0.238884
C	-2.952204	0.549401	0.881716
C	-1.936593	2.628107	0.253376
C	-4.091290	0.887289	0.165009
C	-3.072870	2.966476	-0.466884
C	-4.153215	2.094921	-0.515704
C	5.214643	1.401152	-0.336464
H	1.732452	0.606909	-1.684728
H	-0.390298	1.784054	2.443196
H	-0.777940	0.089908	2.212110
H	2.324467	-2.275726	-0.827392
H	1.323515	-1.783482	-2.198875
H	3.036173	-1.421555	-2.196292
H	-2.837137	-2.122300	-1.964733
H	-1.200021	-4.009303	1.501454
H	-0.406084	-0.248569	-2.915076
H	-2.108747	0.037374	-2.603198
H	-0.892492	0.925276	-1.701219
H	1.814165	-2.055564	1.637753
H	0.582292	-1.561126	2.777408
H	0.815658	-3.265513	2.442210
H	-2.877465	-3.943330	-0.303507
H	-2.906553	-0.400518	1.400778
H	-1.099927	3.316090	0.283728
H	-4.928885	0.202582	0.135043
H	-3.114571	3.912192	-0.991407
H	-5.039229	2.357194	-1.079048
H	5.678207	2.052550	-1.071165
H	5.840966	0.521897	-0.189584
H	5.115025	1.938107	0.606326

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	C24	1.428981
O1	C12	1.322309
O2	C9	1.226799
O3	C12	1.206320
N4	C9	1.354489
N4	C5	1.462791
N4	C6	1.427164
C5	H25	1.093477
C5	C12	1.520867
C5	C11	1.524193
C6	C8	1.398341
C6	C7	1.397932
C7	C13	1.390737
C7	C16	1.497921
C8	C17	1.498538
C8	C14	1.391899
C9	C10	1.514592
C10	C15	1.508653
C10	H27	1.089222
C10	H26	1.090827
C11	H30	1.089910
C11	H28	1.089304
C11	H29	1.088066
C13	H31	1.082885
C13	C18	1.384285
C14	H32	1.082892
C14	C18	1.385829
C15	C20	1.393455
C15	C19	1.390273
C16	H33	1.093062
C16	H34	1.088730
C16	H35	1.088693
C17	H38	1.088864
C17	H37	1.092618
C17	H36	1.088307
C18	H39	1.082254
C19	C21	1.387571
C19	H40	1.083446
C20	H41	1.083629
C20	C22	1.387225
C21	H42	1.082260
C21	C23	1.387653
C22	H43	1.082239
C22	C23	1.388934
C23	H44	1.082203
C24	H46	1.089469
C24	H45	1.085816
C24	H47	1.089540

Solvation input


CPCM Dielectric	-0.03524142Eh
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	-1056.53906126	Eh
Nuclear Repulsion	2187.50335558	Eh
Electronic Energy	-3244.04241683	Eh
One Electron Energy	-5785.15521281	Eh
Two Electron Energy	2541.11279598	Eh
Potential Energy	-2108.43864653	Eh
Kinetic Energy	1051.89958527	Eh
Virial Ratio	2.00441057
Dispersion correction	-0.030499387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.06308	-1.08312	-1.02004
y	-5.08615	3.81894	-1.26720
z	-4.29723	2.96982	-1.32741
μ [Debye]			5.33675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.53906126	Eh
Final Single Point Energy	-1056.56956065
CPCM Dielectric	-0.03524142	Eh
Nuclear Repulsion	2187.50335558	Eh
Dispersion correction	-0.030499387	Eh

Report data

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