EPN_CONF24_gas

Title:	EPN_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384378
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_CONF24_gas
S	1.143909	2.198216	-1.619029
P	1.262615	1.336509	0.090590
O	-0.109576	1.266724	0.979196
O	2.122424	2.067256	1.224411
O	-4.773074	-2.748458	0.112028
O	-5.211928	-1.345198	-1.443064
N	-4.545924	-1.746439	-0.520604
C	1.829754	-0.372998	0.058586
C	-1.180740	0.524840	0.574350
C	1.883072	-1.070363	-1.142315
C	2.194440	-1.005177	1.247784
C	3.271075	2.857567	0.895694
C	2.296622	-2.394078	-1.156492
C	2.608315	-2.326002	1.227082
C	-1.989988	0.958755	-0.467528
C	-1.465679	-0.651945	1.253641
C	2.657867	-3.021119	0.025587
C	-3.376166	-0.960996	-0.141787
C	-3.094502	0.209264	-0.828466
C	-2.572874	-1.399123	0.899230
C	4.450120	2.016696	0.459082
H	1.605521	-0.572000	-2.062313
H	2.164824	-0.467306	2.186858
H	3.005160	3.581171	0.121890
H	3.499849	3.407335	1.807763
H	2.336425	-2.934447	-2.092629
H	2.895738	-2.814957	2.148387
H	-1.758753	1.878357	-0.985927
H	-0.823725	-0.975599	2.061068
H	2.980592	-4.053830	0.012772
H	-3.730704	0.538987	-1.636130
H	-2.804006	-2.312392	1.426895
H	4.256534	1.512643	-0.488131
H	5.319965	2.658387	0.316215
H	4.706112	1.263984	1.204218

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	1.918183
P2	C8	1.801412
P2	O3	1.636276
P2	O4	1.599629
O3	C9	1.364436
O4	C12	1.432496
O5	N7	1.206591
O6	N7	1.206436
N7	C18	1.459026
C8	C11	1.395291
C8	C10	1.389721
C9	C15	1.388767
C9	C16	1.388326
C10	C13	1.386884
C10	H22	1.082496
C11	H23	1.082609
C11	C14	1.384305
C12	H25	1.089244
C12	C21	1.512561
C12	H24	1.092285
C13	C17	1.385998
C13	H26	1.081636
C14	C17	1.388968
C14	H27	1.081893
C15	H28	1.080683
C15	C19	1.382738
C16	C20	1.381942
C16	H29	1.081108
C17	H30	1.082039
C18	C20	1.385983
C18	C19	1.385775
C19	H31	1.079718
C20	H32	1.079774
C21	H34	1.090325
C21	H33	1.090302
C21	H35	1.089649

Total SCF energy

	Value	Units
Total Energy	-1637.19976072	Eh
Nuclear Repulsion	1981.54264323	Eh
Electronic Energy	-3618.74240395	Eh
One Electron Energy	-6184.43341749	Eh
Two Electron Energy	2565.69101353	Eh
Potential Energy	-3269.34848208	Eh
Kinetic Energy	1632.14872136	Eh
Virial Ratio	2.00309472
Dispersion correction	-0.018167131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.93933	-18.57246	2.36687
y	-0.47106	0.36056	-0.11050
z	3.88097	-2.95999	0.92098
μ [Debye]			6.46161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.19976072	Eh
Final Single Point Energy	-1637.21792785
Nuclear Repulsion	1981.54264323	Eh
Dispersion correction	-0.018167131	Eh

Report data

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