piperophos_CONF1114_water

Title:	piperophos_CONF1114_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366785
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H28NO3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
piperophos_CONF1114_water
S	-0.496231	1.850007	0.287498
S	1.976024	1.054041	-1.952051
P	1.145279	0.684958	-0.253748
O	-1.582096	-0.473353	-2.288558
O	2.036405	0.900284	1.056858
O	0.601643	-0.801947	-0.033126
N	-2.809379	-0.417007	-0.389918
C	-3.480721	0.312473	0.692506
C	-3.167924	-0.343077	2.037457
C	-3.462274	-1.836464	2.043651
C	-2.737293	-2.512489	0.889743
C	-3.079434	-1.851259	-0.436164
C	-4.975596	0.434517	0.421135
C	-2.015406	0.141891	-1.314006
C	-1.593951	1.591910	-1.147146
C	3.050413	1.921237	1.161255
C	1.099677	-1.932936	-0.778356
C	4.415662	1.282619	1.275008
C	2.466101	-2.380046	-0.308163
C	5.492537	2.341004	1.458600
C	2.902812	-3.626481	-1.063917
H	-3.082677	1.322875	0.730188
H	-2.110018	-0.181763	2.264071
H	-3.738670	0.170316	2.814143
H	-3.153942	-2.272158	2.995884
H	-4.538433	-2.013086	1.957053
H	-3.001122	-3.570115	0.828299
H	-1.655923	-2.461783	1.049774
H	-4.134391	-2.014884	-0.675276
H	-2.502533	-2.293589	-1.242761
H	-5.440153	1.033791	1.204739
H	-5.484912	-0.528720	0.398718
H	-5.156124	0.934741	-0.530912
H	-2.435228	2.270377	-0.999169
H	-1.076754	1.908267	-2.051125
H	2.811167	2.505447	2.051060
H	3.009522	2.591985	0.299139
H	0.355259	-2.714251	-0.621294
H	1.114912	-1.688660	-1.843084
H	4.616495	0.695486	0.374789
H	4.424906	0.589979	2.120439
H	2.440081	-2.580951	0.765688
H	3.194849	-1.580563	-0.469144
H	5.316957	2.937211	2.356412
H	6.475787	1.881231	1.556172
H	5.530498	3.024529	0.608079
H	3.892652	-3.950373	-0.742104
H	2.949241	-3.444047	-2.139451
H	2.213120	-4.455805	-0.897372

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	P3	2.084428
S1	C15	1.824776
S2	P3	1.926290
P3	O5	1.599425
P3	O6	1.598468
O4	C14	1.231273
O5	C16	1.442725
O6	C17	1.443101
N7	C12	1.460187
N7	C14	1.340410
N7	C8	1.467816
C8	C9	1.528555
C8	C13	1.524201
C8	H22	1.086633
C9	H23	1.093865
C9	H24	1.092046
C9	C10	1.522132
C10	H25	1.091625
C10	H26	1.093989
C10	C11	1.521220
C11	H27	1.091766
C11	H28	1.094323
C11	C12	1.520630
C12	H29	1.094021
C12	H30	1.085850
C13	H31	1.090403
C13	H33	1.090508
C13	H32	1.089831
C14	C15	1.519217
C15	H35	1.088463
C15	H34	1.090854
C16	H36	1.091005
C16	C18	1.511515
C16	H37	1.093078
C17	H38	1.090541
C17	H39	1.092496
C17	C19	1.512648
C18	C20	1.521034
C18	H40	1.093368
C18	H41	1.092973
C19	H43	1.093692
C19	H42	1.092793
C19	C21	1.521670
C20	H44	1.091951
C20	H45	1.089813
C20	H46	1.091803
C21	H48	1.091884
C21	H47	1.090070
C21	H49	1.091417

Solvation input


CPCM Dielectric	-0.03673395Eh
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	-1968.77507467	Eh
Nuclear Repulsion	2460.97553872	Eh
Electronic Energy	-4429.75061339	Eh
One Electron Energy	-7602.50303693	Eh
Two Electron Energy	3172.75242354	Eh
Potential Energy	-3931.54517464	Eh
Kinetic Energy	1962.77009997	Eh
Virial Ratio	2.00305944
Dispersion correction	-0.027758171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29879	-0.84094	-1.13973
y	-14.51422	14.46163	-0.05258
z	12.77232	-10.29042	2.48190
μ [Debye]			6.94315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77507467	Eh
Final Single Point Energy	-1968.80283284
CPCM Dielectric	-0.03673395	Eh
Nuclear Repulsion	2460.97553872	Eh
Dispersion correction	-0.027758171	Eh

Report data

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