EPN_CONF38_water

Title:	EPN_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384310
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_CONF38_water
S	1.067400	1.017420	-2.023366
P	1.490225	0.368394	-0.261032
O	0.335374	-0.568221	0.432073
O	1.787590	1.481911	0.849908
O	-5.732612	-0.326889	-0.917174
O	-5.780022	0.288347	1.123622
N	-5.185224	-0.058095	0.128176
C	2.879311	-0.750684	-0.084657
C	-1.013614	-0.389506	0.323671
C	3.588105	-1.151372	-1.211702
C	3.241403	-1.226698	1.176854
C	1.441569	2.874714	0.711859
C	4.656147	-2.028003	-1.080911
C	4.307543	-2.102190	1.298711
C	-1.670006	-0.727033	-0.852858
C	-1.714796	0.062951	1.433026
C	5.014758	-2.503639	0.171283
C	-3.741096	-0.163335	0.193210
C	-3.045154	-0.612044	-0.920441
C	-3.090566	0.173728	1.371811
C	-0.009415	3.139414	1.018739
H	3.308765	-0.783221	-2.190485
H	2.700136	-0.924678	2.064294
H	2.091247	3.391960	1.415970
H	1.698503	3.213011	-0.293361
H	5.205287	-2.338862	-1.959464
H	4.587028	-2.472631	2.275833
H	-1.116539	-1.097046	-1.703640
H	-1.187772	0.317592	2.342272
H	5.845864	-3.189236	0.271842
H	-3.554431	-0.882741	-1.833537
H	-3.634384	0.520611	2.238069
H	-0.670754	2.664380	0.293468
H	-0.277868	2.795174	2.017157
H	-0.188328	4.214459	0.975726

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	1.925055
P2	O3	1.640525
P2	C8	1.792485
P2	O4	1.600792
O3	C9	1.365086
O4	C12	1.441766
O5	N7	1.210223
O6	N7	1.210256
N7	C18	1.449417
C8	C10	1.390385
C8	C11	1.396105
C9	C16	1.388179
C9	C15	1.388883
C10	C13	1.387913
C10	H22	1.082396
C11	H23	1.082467
C11	C14	1.384915
C12	H24	1.088759
C12	H25	1.091296
C12	C21	1.506518
C13	C17	1.386658
C13	H26	1.081685
C14	H27	1.081714
C14	C17	1.390111
C15	C19	1.381601
C15	H28	1.080308
C16	C20	1.381579
C16	H29	1.081353
C17	H30	1.082078
C18	C19	1.387766
C18	C20	1.387768
C19	H31	1.079993
C20	H32	1.080032
C21	H35	1.090679
C21	H33	1.090433
C21	H34	1.089682

Solvation input


CPCM Dielectric	-0.02765668Eh
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	-1637.20757690	Eh
Nuclear Repulsion	1951.87886162	Eh
Electronic Energy	-3589.08643852	Eh
One Electron Energy	-6125.40493710	Eh
Two Electron Energy	2536.31849858	Eh
Potential Energy	-3269.30788956	Eh
Kinetic Energy	1632.10031266	Eh
Virial Ratio	2.00312926
Dispersion correction	-0.017439939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.25903	-9.29651	2.96252
y	4.83125	-4.97163	-0.14037
z	5.81602	-4.45095	1.36507
μ [Debye]			8.29875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.2075769	Eh
Final Single Point Energy	-1637.22501684
CPCM Dielectric	-0.02765668	Eh
Nuclear Repulsion	1951.87886162	Eh
Dispersion correction	-0.017439939	Eh

Report data

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