EPN_CONF5_water

Title:	EPN_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384305
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_CONF5_water
S	1.061064	2.114135	-1.384121
P	1.408074	1.007106	0.150723
O	0.073224	0.668453	1.054790
O	2.315766	1.609285	1.312870
O	-4.973056	-1.908499	-1.542415
O	-5.807784	-1.141222	0.263516
N	-4.875505	-1.321439	-0.487905
C	2.158781	-0.594038	-0.140596
C	-1.108535	0.172256	0.611056
C	2.329454	-1.483429	0.921062
C	2.584956	-0.938480	-1.418599
C	2.485899	3.028842	1.530008
C	2.933389	-2.709122	0.695400
C	3.185055	-2.169859	-1.637145
C	-2.194992	0.334101	1.466614
C	-1.262086	-0.481631	-0.608080
C	3.361077	-3.052333	-0.581558
C	-3.578921	-0.806185	-0.107591
C	-3.434043	-0.154498	1.110440
C	-2.503017	-0.973272	-0.966010
C	3.767831	3.505141	0.896711
H	1.996042	-1.231006	1.919404
H	2.447734	-0.249451	-2.242066
H	1.626469	3.578564	1.143693
H	2.506609	3.155807	2.611240
H	3.068818	-3.399413	1.516977
H	3.513839	-2.437539	-2.632080
H	-2.064553	0.843123	2.411839
H	-0.435829	-0.627278	-1.288850
H	3.830567	-4.011959	-0.752673
H	-4.267919	-0.024339	1.784301
H	-2.610295	-1.483960	-1.911605
H	3.739462	3.400557	-0.187722
H	3.914240	4.560090	1.129103
H	4.628248	2.955427	1.278203

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	1.923974
P2	O3	1.647376
P2	C8	1.792230
P2	O4	1.592831
O3	C9	1.356343
O4	C12	1.446111
O5	N7	1.210846
O6	N7	1.210891
N7	C18	1.446117
C8	C10	1.395444
C8	C11	1.390524
C9	C15	1.392323
C9	C16	1.391919
C10	H22	1.082390
C10	C13	1.384913
C11	C14	1.387146
C11	H23	1.082446
C12	H25	1.088858
C12	C21	1.507075
C12	H24	1.090896
C13	C17	1.389724
C13	H26	1.081587
C14	C17	1.387086
C14	H27	1.081502
C15	C19	1.378708
C15	H28	1.081466
C16	C20	1.381931
C16	H29	1.080445
C17	H30	1.081935
C18	C19	1.388987
C18	C20	1.386496
C19	H31	1.079990
C20	H32	1.080028
C21	H35	1.089972
C21	H34	1.090119
C21	H33	1.089834

Solvation input


CPCM Dielectric	-0.02803101Eh
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	-1637.20813187	Eh
Nuclear Repulsion	1948.89047517	Eh
Electronic Energy	-3586.09860703	Eh
One Electron Energy	-6119.37407149	Eh
Two Electron Energy	2533.27546446	Eh
Potential Energy	-3269.30962639	Eh
Kinetic Energy	1632.10149452	Eh
Virial Ratio	2.00312887
Dispersion correction	-0.016745567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.02639	-15.91447	3.11192
y	3.84272	-3.95428	-0.11156
z	4.51788	-3.06456	1.45332
μ [Debye]			8.73457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20813187	Eh
Final Single Point Energy	-1637.22487743
CPCM Dielectric	-0.02803101	Eh
Nuclear Repulsion	1948.89047517	Eh
Dispersion correction	-0.016745567	Eh

Report data

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