piperophos_CONF1457_water

Title:	piperophos_CONF1457_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366760
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_CONF1457_water
S	-0.473816	-1.912078	-0.604103
S	2.002045	-0.663339	-2.642735
P	1.360928	-0.956632	-0.849637
O	-1.251751	1.486727	-1.773537
O	1.195675	0.363668	0.040047
O	2.173464	-1.996877	0.053786
N	-2.415591	0.758435	0.023205
C	-3.036656	-0.298386	0.828238
C	-4.527505	0.003786	1.003044
C	-4.785017	1.401988	1.549601
C	-4.081886	2.440684	0.686530
C	-2.604742	2.111246	0.539804
C	-2.314506	-0.485785	2.158485
C	-1.727462	0.564243	-1.111376
C	-1.535723	-0.849690	-1.633869
C	1.817519	1.633952	-0.250949
C	3.602735	-2.167128	-0.035961
C	2.230299	2.290500	1.045041
C	4.364788	-1.063328	0.662935
C	1.085090	2.504224	2.022962
C	4.029377	-0.923320	2.139476
H	-2.968069	-1.236393	0.283135
H	-5.020994	-0.101432	0.032657
H	-4.959829	-0.755364	1.658344
H	-5.858850	1.595301	1.582286
H	-4.425998	1.478389	2.579909
H	-4.174968	3.436681	1.123640
H	-4.545008	2.481682	-0.303323
H	-2.108693	2.190578	1.511480
H	-2.115785	2.818792	-0.122151
H	-2.431386	0.365325	2.828972
H	-1.248476	-0.651672	2.004129
H	-2.717278	-1.361616	2.667997
H	-1.102622	-0.785382	-2.631021
H	-2.478617	-1.390107	-1.728256
H	1.087794	2.244761	-0.783495
H	2.679684	1.494039	-0.904474
H	3.797714	-3.129464	0.436875
H	3.893104	-2.242059	-1.086097
H	2.670313	3.253369	0.773855
H	3.027934	1.709492	1.514204
H	4.214977	-0.113676	0.141088
H	5.424996	-1.302340	0.546919
H	0.659570	1.560109	2.365556
H	1.429170	3.043304	2.905703
H	0.281060	3.089350	1.572224
H	2.985731	-0.653117	2.301154
H	4.640729	-0.148940	2.602844
H	4.218165	-1.855326	2.675363

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	2.083135
S1	C15	1.821190
S2	P3	1.926721
P3	O6	1.599530
P3	O5	1.600637
O4	C14	1.231152
O5	C16	1.443949
O6	C17	1.442170
N7	C14	1.341084
N7	C12	1.460394
N7	C8	1.466516
C8	C9	1.531175
C8	H22	1.087060
C8	C13	1.525181
C9	H24	1.092076
C9	H23	1.093734
C9	C10	1.523157
C10	C11	1.522555
C10	H26	1.093740
C10	H25	1.091584
C11	H27	1.091668
C11	H28	1.093605
C11	C12	1.520530
C12	H30	1.085304
C12	H29	1.093852
C13	H31	1.089772
C13	H32	1.089846
C13	H33	1.090370
C14	C15	1.519529
C15	H35	1.090875
C15	H34	1.089047
C16	C18	1.510309
C16	H37	1.090871
C16	H36	1.090501
C17	H39	1.092115
C17	H38	1.089808
C17	C19	1.512466
C18	C20	1.521023
C18	H41	1.092660
C18	H40	1.092827
C19	H42	1.093895
C19	H43	1.092990
C19	C21	1.520617
C20	H45	1.090060
C20	H46	1.091788
C20	H44	1.090775
C21	H49	1.091536
C21	H47	1.090113
C21	H48	1.090012

Solvation input


CPCM Dielectric	-0.03671851Eh
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	-1968.77458536	Eh
Nuclear Repulsion	2489.75431235	Eh
Electronic Energy	-4458.52889771	Eh
One Electron Energy	-7659.79151297	Eh
Two Electron Energy	3201.26261526	Eh
Potential Energy	-3931.55914935	Eh
Kinetic Energy	1962.78456400	Eh
Virial Ratio	2.00305180
Dispersion correction	-0.030047281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.79098	4.99006	-0.80092
y	15.23201	-15.39373	-0.16172
z	26.80183	-24.15077	2.65106
μ [Debye]			7.05126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77458536	Eh
Final Single Point Energy	-1968.80463264
CPCM Dielectric	-0.03671851	Eh
Nuclear Repulsion	2489.75431235	Eh
Dispersion correction	-0.030047281	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License