EPN_CONF61_water

Title:	EPN_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384298
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_CONF61_water
S	3.055574	1.827203	-1.550624
P	1.732337	1.056112	-0.389540
O	0.250718	1.234265	-1.085052
O	1.581548	1.694241	1.068494
O	-4.539746	-2.549818	0.135855
O	-4.984904	-0.955114	1.479556
N	-4.293118	-1.474939	0.633761
C	1.846914	-0.697836	-0.029446
C	-0.859243	0.563192	-0.638819
C	2.502257	-1.522315	-0.940093
C	1.226910	-1.250117	1.092180
C	1.918445	3.066225	1.365525
C	2.534112	-2.893168	-0.734199
C	1.261341	-2.621441	1.289128
C	-1.193799	-0.647820	-1.231599
C	-1.641995	1.109273	0.368503
C	1.911063	-3.443054	0.377228
C	-3.103347	-0.771417	0.193399
C	-2.324609	-1.322770	-0.815123
C	-2.776899	0.439494	0.786278
C	0.917996	4.052400	0.817072
H	2.989095	-1.097601	-1.808900
H	0.711514	-0.627295	1.811097
H	1.951689	3.111106	2.452477
H	2.921283	3.274779	0.988720
H	3.046534	-3.529852	-1.442834
H	0.777787	-3.048001	2.157613
H	-0.574472	-1.060007	-2.016853
H	-1.382905	2.058953	0.814898
H	1.933500	-4.513229	0.535248
H	-2.581901	-2.264234	-1.277905
H	-3.386291	0.868420	1.568007
H	1.209143	5.054660	1.133463
H	0.889017	4.048184	-0.272795
H	-0.085900	3.863965	1.196864

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	1.921888
P2	C8	1.794193
P2	O4	1.598690
P2	O3	1.646411
O3	C9	1.371669
O4	C12	1.443630
O5	N7	1.210000
O6	N7	1.210023
N7	C18	1.450661
C8	C10	1.392307
C8	C11	1.395516
C9	C15	1.389196
C9	C16	1.387661
C10	H22	1.082691
C10	C13	1.386595
C11	C14	1.385822
C11	H23	1.081842
C12	H24	1.088386
C12	H25	1.091403
C12	C21	1.508058
C13	C17	1.387744
C13	H26	1.081715
C14	C17	1.388794
C14	H27	1.081686
C15	C19	1.381210
C15	H28	1.081706
C16	H29	1.080874
C16	C20	1.382442
C17	H30	1.082011
C18	C19	1.388359
C18	C20	1.387220
C19	H31	1.080149
C20	H32	1.080017
C21	H34	1.090260
C21	H33	1.090594
C21	H35	1.089751

Solvation input


CPCM Dielectric	-0.03071853Eh
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	-1637.20749438	Eh
Nuclear Repulsion	2000.87194662	Eh
Electronic Energy	-3638.07944099	Eh
One Electron Energy	-6222.87127550	Eh
Two Electron Energy	2584.79183451	Eh
Potential Energy	-3269.29454145	Eh
Kinetic Energy	1632.08704708	Eh
Virial Ratio	2.00313736
Dispersion correction	-0.019278167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.98898	-5.08352	0.90546
y	4.88904	-4.79600	0.09304
z	5.84557	-4.87220	0.97337
μ [Debye]			3.38733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20749438	Eh
Final Single Point Energy	-1637.22677254
CPCM Dielectric	-0.03071853	Eh
Nuclear Repulsion	2000.87194662	Eh
Dispersion correction	-0.019278167	Eh

Report data

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