piperophos_CONF1718_water

Title:	piperophos_CONF1718_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366721
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_CONF1718_water
S	-0.359139	-1.793277	0.060910
S	2.198140	-0.728009	-1.937522
P	1.412218	-0.727939	-0.179891
O	-1.222498	1.080240	-2.046470
O	1.025748	0.693690	0.434695
O	2.268904	-1.383920	1.002454
N	-2.579141	0.691619	-0.278930
C	-3.209692	-0.194853	0.705122
C	-4.730238	-0.037238	0.633618
C	-5.175785	1.412323	0.774169
C	-4.452628	2.284547	-0.242583
C	-2.945690	2.099186	-0.151465
C	-2.662337	0.047902	2.108226
C	-1.719522	0.301983	-1.232081
C	-1.344193	-1.167294	-1.338175
C	1.876061	1.855834	0.316241
C	3.068776	-2.567743	0.791824
C	1.004597	3.085264	0.204761
C	4.534137	-2.215247	0.672101
C	1.854282	4.346115	0.157119
C	5.378633	-3.472264	0.529936
H	-2.987243	-1.224606	0.436854
H	-5.078839	-0.433865	-0.324094
H	-5.178272	-0.658583	1.412128
H	-6.256478	1.483394	0.638292
H	-4.967248	1.775897	1.784337
H	-4.683507	3.339635	-0.083248
H	-4.786958	2.035233	-1.253716
H	-2.580534	2.474684	0.808908
H	-2.444440	2.672881	-0.924296
H	-2.944459	1.020215	2.511097
H	-1.574975	-0.020268	2.122389
H	-3.053318	-0.711908	2.785509
H	-0.773799	-1.307840	-2.254906
H	-2.216939	-1.818784	-1.394785
H	2.519971	1.760413	-0.561472
H	2.512245	1.898533	1.202289
H	2.888493	-3.205789	1.657227
H	2.728572	-3.109214	-0.095006
H	0.320548	3.129590	1.055981
H	0.392156	3.013025	-0.696595
H	4.846758	-1.654520	1.556064
H	4.682562	-1.564727	-0.192566
H	2.542906	4.332698	-0.689077
H	1.227540	5.231516	0.056642
H	2.446877	4.463080	1.065623
H	6.436309	-3.222364	0.452047
H	5.107942	-4.036856	-0.363812
H	5.258674	-4.134052	1.389030

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	2.081018
S1	C15	1.821984
S2	P3	1.925342
P3	O5	1.596278
P3	O6	1.600675
O4	C14	1.231238
O5	C16	1.444868
O6	C17	1.444160
N7	C12	1.460086
N7	C14	1.341364
N7	C8	1.466897
C8	C9	1.530364
C8	C13	1.525526
C8	H22	1.087126
C9	H24	1.092191
C9	H23	1.093640
C9	C10	1.522988
C10	H26	1.093670
C10	H25	1.091518
C10	C11	1.522339
C11	H27	1.091743
C11	C12	1.521027
C11	H28	1.093766
C12	H30	1.085194
C12	H29	1.093917
C13	H33	1.090362
C13	H32	1.089589
C13	H31	1.089629
C14	C15	1.520165
C15	H34	1.088806
C15	H35	1.090564
C16	C18	1.511084
C16	H37	1.091620
C16	H36	1.092751
C17	C19	1.511909
C17	H38	1.090196
C17	H39	1.093342
C18	H40	1.092915
C18	C20	1.521177
C18	H41	1.092129
C19	H42	1.092491
C19	H43	1.092179
C19	C21	1.521012
C20	H44	1.091069
C20	H45	1.089420
C20	H46	1.090976
C21	H48	1.091248
C21	H47	1.089585
C21	H49	1.091053

Solvation input


CPCM Dielectric	-0.03782014Eh
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	-1968.77528892	Eh
Nuclear Repulsion	2430.20267096	Eh
Electronic Energy	-4398.97795988	Eh
One Electron Energy	-7541.03023504	Eh
Two Electron Energy	3142.05227516	Eh
Potential Energy	-3931.55855585	Eh
Kinetic Energy	1962.78326692	Eh
Virial Ratio	2.00305282
Dispersion correction	-0.026666616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.97048	4.59522	-1.37526
y	12.00896	-12.54069	-0.53172
z	12.99291	-10.57001	2.42289
μ [Debye]			7.20926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77528892	Eh
Final Single Point Energy	-1968.80195554
CPCM Dielectric	-0.03782014	Eh
Nuclear Repulsion	2430.20267096	Eh
Dispersion correction	-0.026666616	Eh

Report data

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