EPN_CONF27_water

Title:	EPN_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384312
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_CONF27_water
S	2.705121	2.166204	-1.739968
P	1.425235	1.228100	-0.657674
O	0.009511	1.062912	-1.465585
O	0.907424	1.968370	0.663817
O	-5.158552	-0.886256	1.407656
O	-4.536121	-2.713787	0.502625
N	-4.397145	-1.532788	0.725007
C	1.875103	-0.431977	-0.136369
C	-1.078618	0.423623	-0.920709
C	1.254156	-1.024788	0.963959
C	2.834496	-1.138465	-0.856415
C	1.756748	2.795364	1.483858
C	1.596810	-2.315802	1.333898
C	3.173662	-2.428264	-0.478689
C	-1.981595	1.143745	-0.150424
C	-1.268616	-0.927367	-1.177244
C	2.555202	-3.017265	0.615127
C	-3.254694	-0.854172	0.143269
C	-3.080301	0.500686	0.386583
C	-2.366407	-1.574713	-0.642150
C	2.770918	1.998996	2.265635
H	0.509678	-0.491230	1.539561
H	3.324032	-0.679514	-1.705420
H	2.244180	3.540664	0.852627
H	1.072197	3.315021	2.151462
H	1.115626	-2.772597	2.187816
H	3.924468	-2.970845	-1.036527
H	-1.836821	2.200519	0.024217
H	-0.563606	-1.471251	-1.790950
H	2.823242	-4.023031	0.910835
H	-3.780475	1.060542	0.988732
H	-2.509953	-2.627116	-0.837734
H	3.507032	1.520953	1.618183
H	3.308685	2.676057	2.929823
H	2.297133	1.233609	2.879970

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	1.920809
P2	C8	1.797219
P2	O3	1.638378
P2	O4	1.600771
O3	C9	1.374629
O4	C12	1.441436
O5	N7	1.209857
O6	N7	1.209763
N7	C18	1.450563
C8	C11	1.392130
C8	C10	1.395608
C9	C15	1.388266
C9	C16	1.388194
C10	C13	1.385996
C10	H22	1.081781
C11	H23	1.082170
C11	C14	1.386107
C12	H24	1.091565
C12	C21	1.507952
C12	H25	1.088278
C13	H26	1.081377
C13	C17	1.388235
C14	C17	1.387749
C14	H27	1.081336
C15	C19	1.381686
C15	H28	1.080847
C16	H29	1.081427
C16	C20	1.382218
C17	H30	1.082060
C18	C20	1.387486
C18	C19	1.387536
C19	H31	1.079938
C20	H32	1.080005
C21	H33	1.090680
C21	H34	1.090298
C21	H35	1.089815

Solvation input


CPCM Dielectric	-0.02982654Eh
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	-1637.20714574	Eh
Nuclear Repulsion	1995.64985770	Eh
Electronic Energy	-3632.85700344	Eh
One Electron Energy	-6212.42843511	Eh
Two Electron Energy	2579.57143167	Eh
Potential Energy	-3269.30584452	Eh
Kinetic Energy	1632.09869877	Eh
Virial Ratio	2.00312999
Dispersion correction	-0.019128867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.90324	-11.35785	1.54539
y	-0.51271	0.09467	-0.41803
z	10.84047	-9.54675	1.29372
μ [Debye]			5.23185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20714574	Eh
Final Single Point Energy	-1637.22627461
CPCM Dielectric	-0.02982654	Eh
Nuclear Repulsion	1995.6498577	Eh
Dispersion correction	-0.019128867	Eh

Report data

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