EPN_CONF72_water

Title:	EPN_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384293
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_CONF72_water
S	2.785967	2.128481	-1.551835
P	1.484353	1.167962	-0.515346
O	0.045290	1.149744	-1.289959
O	1.023837	1.811132	0.876845
O	-5.248096	-0.954924	1.218605
O	-4.636679	-2.693785	0.146514
N	-4.474829	-1.548639	0.502089
C	1.885683	-0.542712	-0.140612
C	-1.055651	0.475751	-0.821609
C	1.265876	-1.195346	0.926093
C	2.805836	-1.224362	-0.933367
C	2.002819	2.177331	1.876011
C	1.570314	-2.521364	1.191417
C	3.104350	-2.550425	-0.662409
C	-1.953149	1.129249	0.011065
C	-1.270826	-0.833752	-1.228301
C	2.487727	-3.198342	0.399358
C	-3.290806	-0.847916	0.042314
C	-3.083702	0.463887	0.445068
C	-2.398716	-1.503790	-0.794111
C	2.189863	3.672283	1.902835
H	0.551077	-0.680775	1.554953
H	3.295703	-0.718086	-1.755092
H	1.613562	1.808179	2.823529
H	2.951273	1.667938	1.690078
H	1.091830	-3.024651	2.020450
H	3.823810	-3.075280	-1.276123
H	-1.781942	2.154701	0.307571
H	-0.566232	-1.325176	-1.885353
H	2.726709	-4.231737	0.613357
H	-3.783639	0.974776	1.089583
H	-2.565643	-2.522632	-1.111225
H	2.869294	3.934728	2.713991
H	2.620439	4.037068	0.970768
H	1.245592	4.187639	2.078059

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	1.921225
P2	C8	1.796635
P2	O3	1.634399
P2	O4	1.601230
O3	C9	1.373204
O4	C12	1.445974
O5	N7	1.209890
O6	N7	1.209954
N7	C18	1.450626
C8	C11	1.392763
C8	C10	1.395690
C9	C16	1.387983
C9	C15	1.387771
C10	C13	1.386147
C10	H22	1.082213
C11	H23	1.082366
C11	C14	1.385991
C12	C21	1.506847
C12	H24	1.088846
C12	H25	1.092528
C13	C17	1.388273
C13	H26	1.081453
C14	C17	1.388297
C14	H27	1.081545
C15	C19	1.381744
C15	H28	1.081101
C16	C20	1.381886
C16	H29	1.081512
C17	H30	1.082041
C18	C20	1.387661
C18	C19	1.387779
C19	H31	1.079962
C20	H32	1.080030
C21	H35	1.089928
C21	H33	1.090173
C21	H34	1.089593

Solvation input


CPCM Dielectric	-0.03092418Eh
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	-1637.20760234	Eh
Nuclear Repulsion	1983.04752616	Eh
Electronic Energy	-3620.25512849	Eh
One Electron Energy	-6187.18184143	Eh
Two Electron Energy	2566.92671294	Eh
Potential Energy	-3269.30056713	Eh
Kinetic Energy	1632.09296480	Eh
Virial Ratio	2.00313379
Dispersion correction	-0.018522464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.77486	-10.18150	1.59336
y	1.98481	-2.71965	-0.73484
z	10.01259	-8.63378	1.37881
μ [Debye]			5.67220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20760234	Eh
Final Single Point Energy	-1637.2261248
CPCM Dielectric	-0.03092418	Eh
Nuclear Repulsion	1983.04752616	Eh
Dispersion correction	-0.018522464	Eh

Report data

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