benalaxyl_CONF36_water

Title:	benalaxyl_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380860
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_CONF36_water
O	3.480080	-0.021827	0.558738
O	1.384722	1.980740	0.394507
O	3.882607	1.164339	-1.287788
N	0.801228	-0.115088	-0.144748
C	1.853540	-0.111783	-1.162953
C	-0.152597	-1.177509	-0.110296
C	-1.156379	-1.205817	-1.087163
C	-0.062437	-2.166158	0.872137
C	0.641164	1.021569	0.573774
C	-0.485766	1.091381	1.582525
C	2.137914	-1.506210	-1.709718
C	3.161123	0.451957	-0.630347
C	-2.080805	-2.242197	-1.057766
C	-1.015098	-3.183460	0.873600
C	-1.783341	1.466875	0.910431
C	-1.251047	-0.153125	-2.148695
C	0.991101	-2.156602	1.938538
C	-2.014621	-3.224383	-0.081945
C	-2.858093	0.585165	0.895270
C	-1.910954	2.696162	0.266131
C	-4.035012	0.916972	0.238639
C	-3.086468	3.030014	-0.390108
C	-4.150823	2.137773	-0.410662
C	4.705867	0.425140	1.139461
H	1.564017	0.538542	-1.993211
H	-0.206174	1.852074	2.312416
H	-0.603230	0.153677	2.124161
H	2.960158	-1.450645	-2.422723
H	2.415757	-2.207033	-0.923301
H	1.280362	-1.911077	-2.243663
H	-2.868021	-2.270988	-1.800698
H	-0.961905	-3.954602	1.632461
H	-0.504167	-0.302138	-2.932414
H	-2.227125	-0.182314	-2.630215
H	-1.110512	0.852760	-1.753503
H	1.362258	-3.165160	2.120424
H	1.840439	-1.526735	1.691159
H	0.581724	-1.796631	2.885427
H	-2.744973	-4.022918	-0.067819
H	-2.772143	-0.373968	1.391650
H	-1.085890	3.398348	0.273875
H	-4.860660	0.217334	0.231586
H	-3.170837	3.987497	-0.887531
H	-5.067449	2.396079	-0.924692
H	4.767434	-0.054801	2.111465
H	4.709373	1.506611	1.272514
H	5.564345	0.129040	0.537626

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	1.428136
O1	C12	1.319139
O2	C9	1.226794
O3	C12	1.208411
N4	C5	1.464279
N4	C6	1.428183
N4	C9	1.354210
C5	C12	1.520278
C5	H25	1.093652
C5	C11	1.524548
C6	C8	1.396685
C6	C7	1.400946
C7	C13	1.389068
C7	C16	1.497990
C8	C17	1.499081
C8	C14	1.393725
C9	C10	1.514075
C10	H26	1.090672
C10	H27	1.089246
C10	C15	1.508777
C11	H28	1.089747
C11	H29	1.089404
C11	H30	1.088306
C13	C18	1.386108
C13	H31	1.082814
C14	C18	1.383397
C14	H32	1.083217
C15	C20	1.393755
C15	C19	1.390228
C16	H33	1.092817
C16	H34	1.088780
C16	H35	1.089831
C17	H37	1.085958
C17	H36	1.089968
C17	H38	1.092597
C18	H39	1.082253
C19	C21	1.387948
C19	H40	1.083382
C20	H41	1.083446
C20	C22	1.387062
C21	H42	1.082237
C21	C23	1.387573
C22	H43	1.082276
C22	C23	1.389017
C23	H44	1.082198
C24	H46	1.089631
C24	H45	1.085783
C24	H47	1.089433

Solvation input


CPCM Dielectric	-0.03778985Eh
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	-1056.53801870	Eh
Nuclear Repulsion	2196.48191091	Eh
Electronic Energy	-3253.01992962	Eh
One Electron Energy	-5802.56303830	Eh
Two Electron Energy	2549.54310869	Eh
Potential Energy	-2108.43548117	Eh
Kinetic Energy	1051.89746246	Eh
Virial Ratio	2.00441161
Dispersion correction	-0.030781486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.88364	-0.55018	-1.43382
y	-7.66306	5.14155	-2.52151
z	0.08927	0.64859	0.73786
μ [Debye]			7.60771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.5380187	Eh
Final Single Point Energy	-1056.56880019
CPCM Dielectric	-0.03778985	Eh
Nuclear Repulsion	2196.48191091	Eh
Dispersion correction	-0.030781486	Eh

Report data

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