SP_TSCD2

Title:	SP_TSCD2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484776
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H23ClLiNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

45
SP_TSCD2
N	0.910274	1.317519	-1.517454
O	2.185582	1.062595	-1.151209
C	0.136537	2.044134	-0.707202
C	0.317256	0.305794	-2.363859
H	-0.864440	2.221668	-1.112617
C	0.765197	3.178190	0.052643
H	0.960291	0.147718	-3.242382
H	0.228226	-0.648976	-1.813304
H	-0.681903	0.624455	-2.695560
H	1.157600	3.918323	-0.665271
H	0.019234	3.667140	0.694208
H	1.606253	2.833654	0.668950
C	0.503962	0.515366	1.453303
C	-0.525665	0.808424	0.761011
O	1.563872	0.371007	2.013145
Li	2.664857	0.015525	0.300552
O	2.365172	-1.884811	0.021062
O	4.546224	0.383576	0.686485
C	1.891782	-2.828994	0.961401
H	0.951399	-3.292324	0.611451
H	2.639579	-3.625407	1.129887
H	1.707578	-2.299562	1.905545
C	2.606980	-2.429892	-1.261855
H	1.686143	-2.875685	-1.679604
H	2.938577	-1.611876	-1.915640
H	3.389727	-3.209039	-1.217095
C	5.437621	-0.149773	-0.276036
H	6.485615	-0.026617	0.051348
H	5.220240	-1.222306	-0.376403
H	5.306410	0.343864	-1.255836
C	4.764682	1.759994	0.945746
H	4.627356	2.361367	0.030129
H	4.033029	2.077034	1.701972
H	5.783582	1.923670	1.340518
C	-1.845032	0.227296	0.531008
C	-2.936268	1.027341	0.144923
C	-2.064821	-1.159367	0.668508
C	-4.195002	0.474014	-0.094420
H	-2.804123	2.108056	0.042508
C	-3.316589	-1.723308	0.437115
H	-1.229225	-1.803404	0.958255
C	-4.376680	-0.899701	0.052594
H	-3.471820	-2.799226	0.548921
H	-5.034148	1.108803	-0.389387
Cl	-5.945906	-1.599961	-0.246246

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C3	1.335345
N1	C4	1.446257
N1	O2	1.351123
O2	Li16	1.853016
C3	H5	1.094456
C3	C6	1.502884
C4	H7	1.100129
C4	H8	1.105723
C4	H9	1.099950
C6	H11	1.098699
C6	H10	1.103258
C6	H12	1.098141
C13	C14	1.274866
C13	O15	1.207341
C14	C35	1.459911
Li16	O18	1.955492
Li16	O15	2.066763
Li16	O17	1.944017
O17	C19	1.414149
O17	C23	1.414730
O18	C31	1.417557
O18	C27	1.416156
C19	H22	1.098015
C19	H21	1.105378
C19	H20	1.105197
C23	H25	1.098427
C23	H24	1.105073
C23	H26	1.105335
C27	H28	1.104825
C27	H29	1.098934
C27	H30	1.104944
C31	H34	1.104895
C31	H33	1.098958
C31	H32	1.104021
C35	C37	1.410691
C35	C36	1.407100
C36	H39	1.093570
C36	C38	1.395660
C37	C40	1.392299
C37	H41	1.094056
C38	C42	1.393454
C38	H44	1.092762
C40	H43	1.092793
C40	C42	1.396416
C42	Cl45	1.744173

Solvation input


CPCM Dielectric	-0.02140493048781Eh
Parameters:
Epsilon	7.4257
Refrac	1.4050
Epsilon function type	CPCM
Radii (Å):
N	1.8900
O	2.2940
C	1.8500
H	1.2000
Li	1.8200
Cl	2.3800

Total SCF energy

	Value	Units
Total Energy	-1409.45447751358870	Eh
Nuclear Repulsion	1935.85268690331850	Eh
Electronic Energy	-3345.28226956463595	Eh
One Electron Energy	-5777.19516086188651	Eh
Two Electron Energy	2431.91289129725055	Eh
Potential Energy	-2813.44798267099122	Eh
Kinetic Energy	1403.99350515740275	Eh
Virial Ratio	2.00388959944339

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	38.789738478	-36.631445850	2.158292628
y	3.596576553	-4.467371884	-0.870795331
z	-6.555448318	5.804053287	-0.751395031
μ [Debye]			6.216297429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1409.45447751	Eh
Dispersion correction	-0.09716804	Eh
Final Single Point Energy	-1409.55164555	Eh
CPCM Dielectric	-0.02140493	Eh
Nuclear Repulsion	1935.8526869	Eh

Report data

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