EPN_CONF63_water

Title:	EPN_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384297
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_CONF63_water
S	3.005755	2.151258	-1.172227
P	1.693364	1.116410	-0.222275
O	0.227931	1.323886	-0.941514
O	1.448569	1.483455	1.314678
O	-5.047727	-1.116804	1.293348
O	-4.523335	-2.620572	-0.124488
N	-4.317958	-1.571749	0.442220
C	1.922115	-0.663280	-0.162594
C	-0.879907	0.599424	-0.579424
C	2.652003	-1.272177	-1.180231
C	1.337029	-1.439069	0.838466
C	1.743436	2.785585	1.864991
C	2.797165	-2.650801	-1.198137
C	1.488039	-2.816750	0.813790
C	-1.726214	1.083164	0.408444
C	-1.155793	-0.592417	-1.237457
C	2.215108	-3.422607	-0.202247
C	-3.129858	-0.820489	0.084789
C	-2.862445	0.370940	0.742582
C	-2.289053	-1.309625	-0.905405
C	0.723370	3.832170	1.490661
H	3.110711	-0.672035	-1.955779
H	0.760639	-0.984834	1.633328
H	1.764659	2.631536	2.942044
H	2.743109	3.086183	1.547536
H	3.367868	-3.119465	-1.988436
H	1.035176	-3.417498	1.591004
H	-1.515065	2.019179	0.905243
H	-0.491812	-0.956392	-2.009843
H	2.331073	-4.498281	-0.215633
H	-3.519346	0.750534	1.511359
H	-2.500060	-2.236601	-1.417965
H	-0.273787	3.573843	1.844427
H	1.006303	4.773699	1.961899
H	0.682376	4.001760	0.414766

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	1.922418
P2	C8	1.795323
P2	O4	1.599022
P2	O3	1.645553
O3	C9	1.372319
O4	C12	1.444068
O5	N7	1.209941
O6	N7	1.209697
N7	C18	1.450424
C8	C11	1.395097
C8	C10	1.392507
C9	C15	1.387848
C9	C16	1.389102
C10	H22	1.082616
C10	C13	1.386361
C11	H23	1.081832
C11	C14	1.386152
C12	H25	1.091093
C12	H24	1.088221
C12	C21	1.508641
C13	C17	1.387902
C13	H26	1.081629
C14	C17	1.388533
C14	H27	1.081686
C15	C19	1.382003
C15	H28	1.080517
C16	H29	1.081632
C16	C20	1.381638
C17	H30	1.081990
C18	C19	1.386977
C18	C20	1.388053
C19	H31	1.080106
C20	H32	1.080058
C21	H33	1.089131
C21	H35	1.089950
C21	H34	1.090226

Solvation input


CPCM Dielectric	-0.03039949Eh
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	-1637.20760520	Eh
Nuclear Repulsion	1996.04522353	Eh
Electronic Energy	-3633.25282873	Eh
One Electron Energy	-6213.20226634	Eh
Two Electron Energy	2579.94943761	Eh
Potential Energy	-3269.29750945	Eh
Kinetic Energy	1632.08990426	Eh
Virial Ratio	2.00313567
Dispersion correction	-0.019069988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.05914	-5.09177	0.96737
y	3.72338	-3.85032	-0.12694
z	6.50619	-5.61006	0.89613
μ [Debye]			3.36726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.2076052	Eh
Final Single Point Energy	-1637.22667519
CPCM Dielectric	-0.03039949	Eh
Nuclear Repulsion	1996.04522353	Eh
Dispersion correction	-0.019069988	Eh

Report data

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