EPN_CONF64_water

Title:	EPN_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384296
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_CONF64_water
S	1.055504	1.497884	-2.309355
P	1.371779	1.095020	-0.458996
O	0.040558	1.132820	0.500784
O	2.232767	2.228405	0.254630
O	-5.802289	-0.926694	0.692526
O	-5.029902	-2.251940	-0.789073
N	-4.902337	-1.338150	-0.005058
C	2.128504	-0.498353	-0.109601
C	-1.143104	0.497472	0.310998
C	1.830036	-1.218462	1.047398
C	3.054163	-1.002273	-1.022465
C	2.661287	2.177912	1.635052
C	2.456457	-2.433037	1.283073
C	3.683106	-2.211462	-0.774507
C	-1.319884	-0.555627	-0.581152
C	-2.200805	0.948938	1.094981
C	3.383108	-2.928160	0.376475
C	-3.606969	-0.704317	0.104816
C	-2.559558	-1.158128	-0.682271
C	-3.437141	0.347678	0.995890
C	3.884045	3.045294	1.778495
H	1.115169	-0.846688	1.769546
H	3.279315	-0.455951	-1.929515
H	1.844916	2.535641	2.263443
H	2.889529	1.150118	1.924523
H	2.218821	-2.991999	2.178099
H	4.402170	-2.597464	-1.484361
H	-0.514505	-0.922559	-1.201671
H	-2.049041	1.769996	1.782449
H	3.869461	-3.876249	0.564723
H	-2.688871	-1.976440	-1.375201
H	-4.250470	0.704998	1.610208
H	3.682287	4.077625	1.493063
H	4.199482	3.043357	2.821707
H	4.711777	2.669589	1.177241

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	1.919937
P2	O3	1.641571
P2	O4	1.592207
P2	C8	1.798207
O3	C9	1.356739
O4	C12	1.446286
O5	N7	1.210716
O6	N7	1.210770
N7	C18	1.446304
C8	C10	1.395094
C8	C11	1.394310
C9	C15	1.391474
C9	C16	1.391827
C10	C13	1.386773
C10	H22	1.082011
C11	H23	1.082544
C11	C14	1.385349
C12	C21	1.506009
C12	H25	1.091901
C12	H24	1.090553
C13	C17	1.387714
C13	H26	1.081657
C14	C17	1.388674
C14	H27	1.081639
C15	C19	1.382036
C15	H28	1.080888
C16	C20	1.378354
C16	H29	1.081564
C17	H30	1.082058
C18	C19	1.386550
C18	C20	1.389082
C19	H31	1.080050
C20	H32	1.080078
C21	H34	1.089860
C21	H33	1.089901
C21	H35	1.089863

Solvation input


CPCM Dielectric	-0.03382674Eh
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	-1637.20847103	Eh
Nuclear Repulsion	1951.04725785	Eh
Electronic Energy	-3588.25572888	Eh
One Electron Energy	-6123.13094744	Eh
Two Electron Energy	2534.87521856	Eh
Potential Energy	-3269.29452581	Eh
Kinetic Energy	1632.08605478	Eh
Virial Ratio	2.00313857
Dispersion correction	-0.017317851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.91611	-16.66499	3.25112
y	1.11458	-1.64869	-0.53410
z	11.38507	-8.77033	2.61474
μ [Debye]			10.69124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20847103	Eh
Final Single Point Energy	-1637.22578888
CPCM Dielectric	-0.03382674	Eh
Nuclear Repulsion	1951.04725785	Eh
Dispersion correction	-0.017317851	Eh

Report data

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