SP_D1

Title:	SP_D1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484760
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C9H20LiNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

35
SP_D1
N	-1.959470	-0.440260	-0.799562
O	-0.999973	0.375833	-0.127967
C	-2.995454	-0.712487	0.239102
C	-1.257646	-1.645653	-1.222237
H	-3.364849	-1.737849	0.061673
C	-4.164877	0.260963	0.091210
H	-0.442966	-1.366199	-1.906152
H	-0.838375	-2.216796	-0.371967
H	-1.967715	-2.282069	-1.771312
H	-4.657398	0.149951	-0.889612
H	-4.914338	0.080648	0.879300
H	-3.809885	1.299768	0.191435
C	-1.079676	0.110298	1.283962
C	-2.225044	-0.576649	1.532686
H	-2.563020	-0.902896	2.515150
O	-0.075658	0.561009	1.909038
Li	0.981340	0.597827	0.281642
O	1.988297	-1.007367	0.053518
O	1.787614	1.990237	-0.733582
C	1.962251	-2.024136	1.041485
H	1.441358	-2.922169	0.664215
H	2.988852	-2.303326	1.339501
H	1.421523	-1.625474	1.910414
C	2.602987	-1.401873	-1.158289
H	2.109854	-2.298474	-1.574355
H	2.506054	-0.573639	-1.873967
H	3.674196	-1.622240	-1.001270
C	3.184003	2.193204	-0.859495
H	3.484601	3.145469	-0.387669
H	3.694119	1.362931	-0.351304
H	3.482738	2.207581	-1.922859
C	1.002907	2.999660	-1.348411
H	1.218419	3.053278	-2.430335
H	-0.052967	2.734639	-1.200925
H	1.203297	3.983790	-0.889014

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	1.427474
N1	C4	1.457458
N1	C3	1.492043
O2	C13	1.438890
C3	H5	1.104220
C3	C14	1.511735
C3	C6	1.528734
C4	H8	1.106775
C4	H9	1.100321
C4	H7	1.099790
C6	H12	1.102352
C6	H10	1.103138
C6	H11	1.102402
C13	O16	1.265667
C13	C14	1.358539
C14	H15	1.088991
Li17	O19	1.902515
Li17	O18	1.908573
Li17	O16	1.940881
Li17	O2	2.035353
O18	C24	1.414905
O18	C20	1.417948
O19	C28	1.416669
O19	C32	1.418702
C20	H21	1.104593
C20	H22	1.104839
C20	H23	1.098342
C24	H26	1.098892
C24	H27	1.104855
C24	H25	1.104620
C28	H29	1.104440
C28	H30	1.099013
C28	H31	1.104623
C32	H33	1.104482
C32	H35	1.104406
C32	H34	1.098571

Solvation input


CPCM Dielectric	-0.02553058858822Eh
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

Total SCF energy

	Value	Units
Total Energy	-718.68526335145236	Eh
Nuclear Repulsion	1061.38420481803450	Eh
Electronic Energy	-1780.04382310205642	Eh
One Electron Energy	-3087.99348350471428	Eh
Two Electron Energy	1307.94966040265786	Eh
Potential Energy	-1433.82139468095829	Eh
Kinetic Energy	715.13613132950593	Eh
Virial Ratio	2.00496287611052

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.203016958	-1.136943800	3.066073158
y	-3.676140487	3.224832264	-0.451308223
z	-8.224734408	5.935011142	-2.289723266
μ [Debye]			9.794110844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-718.68526335	Eh
Dispersion correction	-0.05924911	Eh
Final Single Point Energy	-718.74451246	Eh
CPCM Dielectric	-0.02553059	Eh
Nuclear Repulsion	1061.38420482	Eh

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