EPN_CONF7_water

Title:	EPN_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384295
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_CONF7_water
S	1.035000	2.063524	-1.368008
P	1.421078	0.964337	0.162003
O	0.096310	0.612826	1.078245
O	2.343175	1.575951	1.307893
O	-4.968834	-1.861856	-1.578667
O	-5.825929	-1.018767	0.182057
N	-4.880127	-1.249913	-0.537558
C	2.196815	-0.622442	-0.132871
C	-1.094454	0.146760	0.622973
C	2.618751	-0.960167	-1.414228
C	2.392711	-1.507437	0.928472
C	2.336024	2.983923	1.644832
C	3.240818	-2.179814	-1.636493
C	3.018733	-2.721285	0.698957
C	-2.193881	0.360587	1.449306
C	-1.240049	-0.531757	-0.583483
C	3.443542	-3.056849	-0.581088
C	-3.576599	-0.770113	-0.133840
C	-3.439381	-0.098698	1.074012
C	-2.486362	-0.992284	-0.961334
C	3.478644	3.693190	0.964521
H	2.459750	-0.275345	-2.237302
H	2.061356	-1.261295	1.929183
H	1.377450	3.435485	1.383887
H	2.436362	3.021414	2.728477
H	3.566752	-2.442142	-2.633857
H	3.174695	-3.407905	1.520011
H	-2.070607	0.885903	2.386703
H	-0.402453	-0.722150	-1.238815
H	3.931840	-4.006642	-0.754814
H	-4.284492	0.073646	1.724232
H	-2.586533	-1.518357	-1.899157
H	3.368097	3.680652	-0.119498
H	3.499074	4.734112	1.288357
H	4.437379	3.243701	1.223228

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	1.923071
P2	O3	1.648657
P2	C8	1.790694
P2	O4	1.592921
O3	C9	1.357354
O4	C12	1.447745
O5	N7	1.210889
O6	N7	1.210709
N7	C18	1.446507
C8	C11	1.395722
C8	C10	1.390670
C9	C15	1.391865
C9	C16	1.391804
C10	C13	1.387050
C10	H22	1.082457
C11	H23	1.082499
C11	C14	1.384922
C12	H25	1.088926
C12	C21	1.507137
C12	H24	1.091267
C13	C17	1.387144
C13	H26	1.081565
C14	C17	1.389813
C14	H27	1.081620
C15	C19	1.379514
C15	H28	1.081604
C16	C20	1.381359
C16	H29	1.080406
C17	H30	1.081999
C18	C19	1.388716
C18	C20	1.386623
C19	H31	1.080139
C20	H32	1.079953
C21	H34	1.090324
C21	H35	1.090019
C21	H33	1.089713

Solvation input


CPCM Dielectric	-0.02832314Eh
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	-1637.20846096	Eh
Nuclear Repulsion	1949.65610824	Eh
Electronic Energy	-3586.86456920	Eh
One Electron Energy	-6120.92222786	Eh
Two Electron Energy	2534.05765866	Eh
Potential Energy	-3269.31002389	Eh
Kinetic Energy	1632.10156293	Eh
Virial Ratio	2.00312903
Dispersion correction	-0.016778706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.19399	-15.16034	3.03365
y	4.25018	-4.40531	-0.15514
z	4.95151	-3.39035	1.56116
μ [Debye]			8.68102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20846096	Eh
Final Single Point Energy	-1637.22523967
CPCM Dielectric	-0.02832314	Eh
Nuclear Repulsion	1949.65610824	Eh
Dispersion correction	-0.016778706	Eh

Report data

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