EPN_CONF21_gas

Title:	EPN_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384380
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
EPN_CONF21_gas
S	0.952208	1.722603	-1.942151
P	1.484835	1.065081	-0.222741
O	0.295487	1.084945	0.919135
O	2.603327	1.876822	0.573848
O	-5.401575	-0.959794	-0.522663
O	-4.629508	-2.685608	0.479838
N	-4.532360	-1.557441	0.062728
C	2.084934	-0.626581	-0.158370
C	-0.883585	0.437183	0.690845
C	2.815469	-1.084977	0.937968
C	1.752195	-1.500219	-1.187494
C	2.822440	3.279995	0.371043
C	3.210589	-2.410782	0.992972
C	2.143625	-2.828771	-1.121279
C	-1.905839	1.078118	0.003100
C	-1.050513	-0.856234	1.168450
C	2.872480	-3.283385	-0.033485
C	-3.266990	-0.864825	0.281919
C	-3.107236	0.425355	-0.199618
C	-2.250192	-1.512558	0.965859
C	1.738500	4.134479	0.987033
H	3.083291	-0.412678	1.742087
H	1.192466	-1.136270	-2.039562
H	3.787976	3.478601	0.834301
H	2.911798	3.479771	-0.699166
H	3.786235	-2.764860	1.837769
H	1.881677	-3.506084	-1.922876
H	-1.756752	2.080605	-0.371723
H	-0.243844	-1.344290	1.698410
H	3.182242	-4.319008	0.015002
H	-3.907908	0.916349	-0.732449
H	-2.388572	-2.518018	1.334463
H	0.784881	4.000128	0.477617
H	1.603061	3.910560	2.044306
H	2.014150	5.185499	0.896343

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.916350
P2	C8	1.796102
P2	O4	1.595149
P2	O3	1.648886
O3	C9	1.364523
O4	C12	1.434585
O5	N7	1.206399
O6	N7	1.206723
N7	C18	1.459083
C8	C11	1.390343
C8	C10	1.394907
C9	C16	1.388848
C9	C15	1.388810
C10	C13	1.384523
C10	H22	1.081814
C11	C14	1.386597
C11	H23	1.082486
C12	H25	1.092356
C12	H24	1.089180
C12	C21	1.511460
C13	H26	1.081860
C13	C17	1.389017
C14	C17	1.386073
C14	H27	1.081632
C15	H28	1.080601
C15	C19	1.382226
C16	C20	1.382402
C16	H29	1.081560
C17	H30	1.082044
C18	C20	1.386077
C18	C19	1.386349
C19	H31	1.079842
C20	H32	1.079800
C21	H35	1.090344
C21	H34	1.089178
C21	H33	1.089470

Total SCF energy

	Value	Units
Total Energy	-1637.20080372	Eh
Nuclear Repulsion	1980.27168585	Eh
Electronic Energy	-3617.47248957	Eh
One Electron Energy	-6182.00029443	Eh
Two Electron Energy	2564.52780486	Eh
Potential Energy	-3269.34812131	Eh
Kinetic Energy	1632.14731759	Eh
Virial Ratio	2.00309622
Dispersion correction	-0.017893578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.50780	-11.37108	2.13672
y	5.77838	-5.47329	0.30510
z	4.90453	-4.02031	0.88423
μ [Debye]			5.92873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20080372	Eh
Final Single Point Energy	-1637.2186973
Nuclear Repulsion	1980.27168585	Eh
Dispersion correction	-0.017893578	Eh

Report data

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