benalaxyl_CONF63_water

Title:	benalaxyl_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380854
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_CONF63_water
O	3.512530	1.271358	-0.947355
O	0.427259	1.638832	-0.366039
O	2.854517	0.512192	1.045560
N	0.605321	-0.595476	-0.353638
C	1.926296	-0.461120	-0.965358
C	-0.023290	-1.873758	-0.257281
C	-0.654294	-2.386641	-1.398735
C	0.003249	-2.582310	0.944327
C	-0.077937	0.551828	-0.123712
C	-1.469589	0.417885	0.461983
C	2.674973	-1.786936	-1.033568
C	2.777083	0.506713	-0.158150
C	-1.260099	-3.633673	-1.319093
C	-0.615548	-3.831526	0.984650
C	-2.147520	1.744689	0.627237
C	-0.682243	-1.608877	-2.680011
C	0.639431	-2.039910	2.187802
C	-1.239466	-4.354196	-0.133225
C	-3.116133	2.163990	-0.277847
C	-1.816142	2.580137	1.690732
C	-3.747790	3.391868	-0.123138
C	-2.443934	3.806614	1.848781
C	-3.413226	4.216471	0.941132
C	4.446969	2.153100	-0.320461
H	1.824624	-0.065268	-1.979522
H	-1.392735	-0.090880	1.427336
H	-2.071636	-0.241723	-0.167497
H	2.797895	-2.237312	-0.049401
H	2.166603	-2.500081	-1.679823
H	3.665109	-1.619744	-1.456670
H	-1.751829	-4.044034	-2.192148
H	-0.602011	-4.397138	1.908329
H	0.315726	-1.473204	-3.100169
H	-1.278252	-2.123608	-3.430986
H	-1.110304	-0.613034	-2.551754
H	-0.117660	-1.632005	2.861113
H	1.152993	-2.829947	2.734679
H	1.355081	-1.248410	1.985861
H	-1.712063	-5.326405	-0.083694
H	-3.386881	1.523916	-1.109156
H	-1.067070	2.265811	2.407734
H	-4.502865	3.701222	-0.833919
H	-2.178820	4.443403	2.682466
H	-3.905842	5.171852	1.065666
H	3.940433	2.881590	0.311478
H	4.955252	2.671498	-1.127528
H	5.177969	1.603722	0.271288

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	1.429560
O1	C12	1.322274
O2	C9	1.222916
O3	C12	1.206211
N4	C5	1.461926
N4	C9	1.354996
N4	C6	1.427740
C5	H25	1.093419
C5	C12	1.520567
C5	C11	1.524125
C6	C8	1.395210
C6	C7	1.401475
C7	C13	1.388680
C7	C16	1.499122
C8	C17	1.498384
C8	C14	1.394660
C9	C10	1.515808
C10	C15	1.499102
C10	H26	1.093917
C10	H27	1.092606
C11	H28	1.089281
C11	H29	1.088422
C11	H30	1.089650
C13	C18	1.387754
C13	H31	1.082783
C14	H32	1.083182
C14	C18	1.382788
C15	C19	1.390396
C15	C20	1.392410
C16	H35	1.091508
C16	H34	1.088181
C16	H33	1.091275
C17	H38	1.086005
C17	H37	1.089486
C17	H36	1.092209
C18	H39	1.082124
C19	H40	1.083547
C19	C21	1.389464
C20	H41	1.083514
C20	C22	1.386848
C21	C23	1.387290
C21	H42	1.082150
C22	C23	1.389725
C22	H43	1.082043
C23	H44	1.082096
C24	H45	1.089322
C24	H47	1.089194
C24	H46	1.085562

Solvation input


CPCM Dielectric	-0.03987795Eh
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	-1056.54060814	Eh
Nuclear Repulsion	2113.44795218	Eh
Electronic Energy	-3169.98856032	Eh
One Electron Energy	-5637.50437778	Eh
Two Electron Energy	2467.51581746	Eh
Potential Energy	-2108.43759204	Eh
Kinetic Energy	1051.89698390	Eh
Virial Ratio	2.00441452
Dispersion correction	-0.026273534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.47028	-2.57939	-0.10911
y	-6.00584	4.10733	-1.89851
z	-1.94219	1.07463	-0.86756
μ [Debye]			5.31286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.54060814	Eh
Final Single Point Energy	-1056.56688167
CPCM Dielectric	-0.03987795	Eh
Nuclear Repulsion	2113.44795218	Eh
Dispersion correction	-0.026273534	Eh

Report data

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