dymron_CONF32_water

Title:	dymron_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379542
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
dymron_CONF32_water
O	1.246643	-1.121478	-1.899027
N	0.510903	-1.010795	0.246261
N	-0.972108	-1.011066	-1.547430
C	1.822421	-0.825831	0.869311
C	2.479253	0.455753	0.359409
C	2.691516	-2.068462	0.679912
C	1.557418	-0.653939	2.368421
C	3.840086	0.537852	0.082915
C	1.709537	1.612375	0.225215
C	0.324495	-1.042836	-1.089170
C	4.416587	1.739204	-0.315159
C	2.280549	2.810853	-0.173053
C	3.641513	2.880879	-0.444525
C	-2.133772	-0.675809	-0.827631
C	-2.940528	0.362527	-1.291774
C	-2.535034	-1.380125	0.303000
C	-4.500718	0.023908	0.529253
C	-4.107544	0.695798	-0.628312
C	-3.693492	-1.015141	0.978022
C	-5.755497	0.415638	1.250435
H	2.139042	-2.950801	1.002237
H	3.000452	-2.218648	-0.352557
H	3.590733	-2.008506	1.292874
H	1.099724	-1.551896	2.787589
H	0.894970	0.191027	2.563806
H	2.493080	-0.474713	2.896220
H	-0.280905	-0.790362	0.830973
H	4.473219	-0.334643	0.171940
H	0.645982	1.581973	0.431315
H	5.477598	1.776247	-0.526289
H	1.660834	3.693084	-0.269567
H	4.090337	3.815602	-0.754238
H	-2.647169	0.910883	-2.179074
H	-1.963091	-2.228620	0.656833
H	-4.718478	1.504313	-1.012213
H	-3.979467	-1.569958	1.863445
H	-6.622404	0.375364	0.589331
H	-5.692597	1.437334	1.628940
H	-5.951534	-0.239735	2.097728
H	-1.020821	-0.838888	-2.541885

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	C10	1.229801
N2	C10	1.348759
N2	H27	1.008682
N2	C4	1.463722
N3	C10	1.375569
N3	C14	1.407114
N3	H40	1.010425
C4	C6	1.528179
C4	C7	1.532026
C4	C5	1.527706
C5	C8	1.391063
C5	C9	1.395796
C6	H21	1.089790
C6	H22	1.088113
C6	H23	1.089912
C7	H25	1.091320
C7	H26	1.089108
C7	H24	1.091564
C8	H28	1.081679
C8	C11	1.390706
C9	C12	1.386009
C9	H29	1.083767
C11	H30	1.082447
C11	C13	1.385964
C12	H31	1.082448
C12	C13	1.389541
C13	H32	1.082161
C14	C16	1.391186
C14	C15	1.394427
C15	H33	1.083538
C15	C18	1.383177
C16	H34	1.082710
C16	C19	1.389566
C17	C20	1.499342
C17	C18	1.394983
C17	C19	1.390191
C18	H35	1.083659
C19	H36	1.083318
C20	H39	1.088967
C20	H38	1.091368
C20	H37	1.090967

Solvation input


CPCM Dielectric	-0.03974043Eh
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	-844.70530861	Eh
Nuclear Repulsion	1506.30327621	Eh
Electronic Energy	-2351.00858482	Eh
One Electron Energy	-4136.46253327	Eh
Two Electron Energy	1785.45394845	Eh
Potential Energy	-1685.54294573	Eh
Kinetic Energy	840.83763711	Eh
Virial Ratio	2.00459978
Dispersion correction	-0.018576368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.04089	1.19668	-1.84421
y	0.02325	0.55020	0.57345
z	10.64677	-8.86487	1.78190
μ [Debye]			6.67924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-844.70530861	Eh
Final Single Point Energy	-844.72388498
CPCM Dielectric	-0.03974043	Eh
Nuclear Repulsion	1506.30327621	Eh
Dispersion correction	-0.018576368	Eh

Report data

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