EPN_CONF21_water

Title:	EPN_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384317
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_water
S	0.983705	1.572109	-1.945426
P	1.519679	0.974777	-0.196584
O	0.307819	1.001746	0.924948
O	2.598621	1.841703	0.585640
O	-5.430487	-0.744909	-0.728085
O	-4.827886	-2.466346	0.376834
N	-4.624984	-1.358373	-0.065667
C	2.174845	-0.692583	-0.111508
C	-0.906711	0.425636	0.673587
C	3.222322	-1.028070	0.744627
C	1.589335	-1.671458	-0.913974
C	2.715926	3.273263	0.428812
C	3.684923	-2.334842	0.783207
C	2.045778	-2.978605	-0.855165
C	-1.882449	1.140545	-0.009496
C	-1.148810	-0.862438	1.132754
C	3.097199	-3.309860	-0.011152
C	-3.343022	-0.736193	0.203236
C	-3.111592	0.555980	-0.247750
C	-2.378338	-1.449360	0.900951
C	1.562135	4.027397	1.041446
H	3.688752	-0.284276	1.375685
H	0.783720	-1.415029	-1.590399
H	3.651676	3.523655	0.924294
H	2.821850	3.507706	-0.631813
H	4.508100	-2.590402	1.436771
H	1.586893	-3.735014	-1.477648
H	-1.686786	2.148794	-0.346046
H	-0.382110	-1.402233	1.671815
H	3.462009	-4.327874	0.024599
H	-3.868385	1.111900	-0.781260
H	-2.563241	-2.452608	1.255877
H	0.630915	3.873858	0.495913
H	1.409299	3.751752	2.084643
H	1.788256	5.093518	1.008220

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	1.924194
P2	C8	1.793480
P2	O4	1.589827
P2	O3	1.651413
O3	C9	1.367541
O4	C12	1.444894
O5	N7	1.209947
O6	N7	1.210199
N7	C18	1.450118
C8	C11	1.394622
C8	C10	1.393817
C9	C15	1.389159
C9	C16	1.388734
C10	C13	1.386774
C10	H22	1.081213
C11	C14	1.385797
C11	H23	1.082738
C12	H24	1.088038
C12	H25	1.091379
C12	C21	1.508401
C13	H26	1.081701
C13	C17	1.388195
C14	C17	1.388371
C14	H27	1.081765
C15	H28	1.080794
C15	C19	1.381765
C16	C20	1.382009
C16	H29	1.081570
C17	H30	1.081997
C18	C19	1.388042
C18	C20	1.387814
C19	H31	1.080007
C20	H32	1.080124
C21	H34	1.089770
C21	H35	1.090343
C21	H33	1.090115

Solvation input


CPCM Dielectric	-0.02775670Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1637.20763767	Eh
Nuclear Repulsion	1975.29818752	Eh
Electronic Energy	-3612.50582519	Eh
One Electron Energy	-6172.26328282	Eh
Two Electron Energy	2559.75745763	Eh
Potential Energy	-3269.30434644	Eh
Kinetic Energy	1632.09670877	Eh
Virial Ratio	2.00313151
Dispersion correction	-0.017974982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.32796	-10.56140	2.76657
y	5.65148	-5.30650	0.34498
z	5.36927	-3.87508	1.49419
μ [Debye]			8.04008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20763767	Eh
Final Single Point Energy	-1637.22561265
CPCM Dielectric	-0.0277567	Eh
Nuclear Repulsion	1975.29818752	Eh
Dispersion correction	-0.017974982	Eh

Report data

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