piperophos_CONF1658_water

Title:	piperophos_CONF1658_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366731
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_CONF1658_water
S	-0.535837	-1.981209	-0.365256
S	1.830427	-1.414365	-2.575745
P	1.014738	-0.735728	-0.970774
O	-0.222201	0.584849	2.246903
O	0.320220	0.699671	-1.068792
O	1.958454	-0.526861	0.304842
N	-2.260272	0.500448	1.269528
C	-3.300587	-0.188337	0.496958
C	-3.459779	0.502619	-0.858962
C	-3.714577	1.998780	-0.725543
C	-2.637515	2.648255	0.133679
C	-2.493088	1.928597	1.465646
C	-4.607991	-0.284543	1.272948
C	-1.096346	-0.044569	1.650437
C	-0.838606	-1.516568	1.378904
C	0.863176	1.768128	-1.879369
C	2.941148	-1.498719	0.708251
C	2.013948	2.488893	-1.214804
C	4.053936	-0.779393	1.435820
C	1.661494	3.113438	0.125754
C	5.127022	-1.758534	1.887482
H	-2.973807	-1.206484	0.305408
H	-2.546441	0.339153	-1.438126
H	-4.270961	0.018059	-1.406621
H	-3.740484	2.459298	-1.715036
H	-4.696844	2.176915	-0.277845
H	-2.875275	3.696154	0.327454
H	-1.677692	2.633154	-0.390581
H	-3.400742	2.058122	2.060574
H	-1.677429	2.348572	2.045705
H	-5.328647	-0.858410	0.689594
H	-5.057484	0.685357	1.483760
H	-4.461664	-0.803953	2.220395
H	-1.680043	-2.143680	1.679615
H	0.018586	-1.823176	1.974111
H	0.023875	2.444916	-2.037079
H	1.159751	1.364812	-2.849731
H	2.458316	-2.235608	1.355104
H	3.330429	-2.019820	-0.170342
H	2.323014	3.270613	-1.913821
H	2.873349	1.820460	-1.115840
H	3.644640	-0.248860	2.298892
H	4.490165	-0.028393	0.772470
H	2.502054	3.687833	0.515541
H	0.812700	3.794273	0.033801
H	1.406461	2.365045	0.875394
H	4.722072	-2.513540	2.563007
H	5.926630	-1.240084	2.415677
H	5.575357	-2.278162	1.039228

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	C15	1.830206
S1	P3	2.078980
S2	P3	1.924014
P3	O6	1.600444
P3	O5	1.597602
O4	C14	1.231287
O5	C16	1.446871
O6	C17	1.439769
N7	C14	1.340470
N7	C8	1.467496
N7	C12	1.460231
C8	C9	1.530125
C8	H22	1.086324
C8	C13	1.523391
C9	C10	1.523555
C9	H24	1.092129
C9	H23	1.093773
C10	C11	1.523201
C10	H25	1.091716
C10	H26	1.094081
C11	H27	1.091866
C11	H28	1.093772
C11	C12	1.520823
C12	H30	1.085425
C12	H29	1.092956
C13	H33	1.090346
C13	H31	1.090399
C13	H32	1.089583
C14	C15	1.518862
C15	H35	1.087685
C15	H34	1.091656
C16	H37	1.091890
C16	H36	1.089652
C16	C18	1.511762
C17	H38	1.092955
C17	H39	1.093166
C17	C19	1.511649
C18	H41	1.093237
C18	H40	1.093267
C18	C20	1.520321
C19	H43	1.092854
C19	H42	1.092649
C19	C21	1.521259
C20	H46	1.089538
C20	H44	1.090140
C20	H45	1.091990
C21	H47	1.091033
C21	H48	1.089566
C21	H49	1.091124

Solvation input


CPCM Dielectric	-0.03840058Eh
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	-1968.77578924	Eh
Nuclear Repulsion	2504.69203759	Eh
Electronic Energy	-4473.46782684	Eh
One Electron Energy	-7689.91066792	Eh
Two Electron Energy	3216.44284108	Eh
Potential Energy	-3931.54545647	Eh
Kinetic Energy	1962.76966723	Eh
Virial Ratio	2.00306002
Dispersion correction	-0.030055329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.22071	2.50037	-1.72034
y	17.00242	-16.60689	0.39554
z	11.68036	-11.09880	0.58156
μ [Debye]			4.72408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77578924	Eh
Final Single Point Energy	-1968.80584457
CPCM Dielectric	-0.03840058	Eh
Nuclear Repulsion	2504.69203759	Eh
Dispersion correction	-0.030055329	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License