D2

Title:	D2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484820
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H23ClLiNO4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

45
D2
N	1.035625	1.614950	-1.574179
O	1.610519	1.125680	-0.358946
C	-0.394554	1.832537	-1.228048
C	1.221672	0.571062	-2.574690
H	-0.984951	1.599664	-2.130111
C	-0.629010	3.290970	-0.836699
H	2.297537	0.383011	-2.702210
H	0.714779	-0.375233	-2.306657
H	0.818217	0.940083	-3.529167
H	-0.407787	3.967939	-1.678265
H	-1.675805	3.445655	-0.530643
H	0.017257	3.563782	0.013264
C	0.591885	0.500548	0.409779
C	-0.635727	0.842262	-0.104977
O	1.048207	-0.213453	1.339805
Li	2.760714	-0.398102	0.433834
O	2.770156	-1.945654	-0.676093
O	4.530322	0.157982	0.824909
C	1.675133	-2.846898	-0.714733
H	1.194400	-2.833600	-1.708836
H	2.010490	-3.875397	-0.491340
H	0.951730	-2.522834	0.045376
C	3.754556	-2.199411	-1.661807
H	3.308889	-2.185179	-2.672195
H	4.515499	-1.409640	-1.593003
H	4.233231	-3.180751	-1.494158
C	5.593197	-0.722321	1.148224
H	5.922184	-0.569757	2.191261
H	5.227231	-1.752289	1.033274
H	6.451229	-0.563254	0.471345
C	4.868358	1.532001	0.936300
H	5.700823	1.782382	0.255230
H	3.981321	2.116404	0.656013
H	5.159144	1.778898	1.972530
C	-1.931102	0.382637	0.361446
C	-3.124512	0.788029	-0.279322
C	-2.060368	-0.496515	1.464567
C	-4.374752	0.343598	0.148938
H	-3.078636	1.466389	-1.135241
C	-3.305541	-0.944804	1.896569
H	-1.158652	-0.827105	1.984246
C	-4.461686	-0.523242	1.237130
H	-3.382308	-1.623485	2.750269
H	-5.283291	0.670663	-0.363495
Cl	-6.025364	-1.083629	1.780310

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	O2	1.430622
N1	C4	1.457854
N1	C3	1.487469
O2	C13	1.421036
C3	C6	1.528120
C3	H5	1.102958
C3	C14	1.516607
C4	H7	1.099595
C4	H8	1.106461
C4	H9	1.099990
C6	H12	1.102055
C6	H11	1.101534
C6	H10	1.102479
C13	C14	1.374327
C13	O15	1.258164
C14	C35	1.451483
O15	Li16	1.946165
Li16	O2	2.067211
Li16	O18	1.895701
Li16	O17	1.904454
Li16	C13	2.347758
O17	C19	1.418735
O17	C23	1.416004
O18	C31	1.419368
O18	C27	1.417452
C19	H21	1.104617
C19	H20	1.104320
C19	H22	1.098224
C23	H25	1.098866
C23	H26	1.104656
C23	H24	1.104403
C27	H30	1.104394
C27	H29	1.099081
C27	H28	1.104280
C31	H33	1.098600
C31	H34	1.104213
C31	H32	1.104330
C35	C37	1.416508
C35	C36	1.413914
C36	H39	1.093103
C36	C38	1.394283
C37	C40	1.392137
C37	H41	1.091993
C38	H44	1.093162
C38	C42	1.393962
C40	C42	1.396154
C40	H43	1.093300
C42	Cl45	1.747618

Solvation input


CPCM Dielectric	-0.02809235630829Eh
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	-1408.33940075770761	Eh
Nuclear Repulsion	1941.70258371501609	Eh
Electronic Energy	-3350.01042033921067	Eh
One Electron Energy	-5787.13296794039434	Eh
Two Electron Energy	2437.12254760118367	Eh
Potential Energy	-2804.83544383339813	Eh
Kinetic Energy	1396.49604307569052	Eh
Virial Ratio	2.00848076708899

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	41.418024614	-36.277570096	5.140454519
y	2.058793096	-3.294937533	-1.236144438
z	-16.260395985	14.277053118	-1.983342867
μ [Debye]			14.352940416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1408.33940076	Eh
Dispersion correction	-0.09462287	Eh
Final Single Point Energy	-1408.44046714	Eh
CPCM Dielectric	-0.02809236	Eh
Nuclear Repulsion	1941.70258372	Eh
Zero point vibrational energy	0.37016565	Eh


Total enthalpy	-1408.04329918	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0428978	Eh
Rotational entropy	0.01676965	Eh
Translational entropy	0.02053506	Eh
Final entropy	0.08020251	Eh
Final Gibbs free energy	-1408.12350169	Eh

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