piperophos_CONF1526_water

Title:	piperophos_CONF1526_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366753
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_CONF1526_water
S	0.059937	-1.693481	-0.626594
S	2.153679	0.169753	-2.600762
P	1.551936	-0.245162	-0.822985
O	-1.531828	1.346191	-1.933679
O	0.925633	0.974403	0.008189
O	2.710459	-0.878299	0.074538
N	-2.463349	0.459730	-0.075078
C	-2.828363	-0.668834	0.788179
C	-4.350004	-0.703458	0.954495
C	-4.919479	0.625841	1.434363
C	-4.455410	1.760880	0.532099
C	-2.941831	1.758737	0.388243
C	-2.091537	-0.617538	2.121514
C	-1.768348	0.372863	-1.217731
C	-1.248713	-0.980317	-1.674664
C	1.224680	2.358306	-0.274573
C	2.555926	-1.205734	1.479481
C	2.587592	2.780589	0.225223
C	2.566914	-2.700949	1.698469
C	2.778936	2.638155	1.726283
C	3.820898	-3.392476	1.189026
H	-2.540288	-1.593097	0.293589
H	-4.800114	-0.965099	-0.007339
H	-4.605618	-1.506495	1.649004
H	-6.009865	0.575934	1.451300
H	-4.603596	0.823254	2.462614
H	-4.767817	2.727134	0.933049
H	-4.912296	1.664030	-0.457154
H	-2.474288	1.983960	1.350667
H	-2.618234	2.527901	-0.305757
H	-1.013203	-0.565616	1.969634
H	-2.305146	-1.524463	2.687794
H	-2.385968	0.229953	2.739902
H	-0.860422	-0.869324	-2.685349
H	-2.031606	-1.739579	-1.710433
H	0.433549	2.915514	0.227532
H	1.135229	2.533136	-1.347862
H	3.401555	-0.738542	1.985019
H	1.643713	-0.762882	1.885024
H	2.702499	3.829530	-0.060666
H	3.366660	2.235577	-0.314852
H	1.675807	-3.156016	1.258353
H	2.476031	-2.847437	2.778036
H	2.739982	1.598721	2.051600
H	3.748971	3.033237	2.028296
H	2.013491	3.187650	2.277053
H	3.915468	-3.319904	0.105500
H	3.804852	-4.452202	1.443227
H	4.719365	-2.961086	1.633672

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	2.088602
S1	C15	1.821982
S2	P3	1.922171
P3	O6	1.596429
P3	O5	1.603261
O4	C14	1.231215
O5	C16	1.443804
O6	C17	1.450848
N7	C14	1.340234
N7	C12	1.459805
N7	C8	1.467005
C8	C9	1.531095
C8	H22	1.087138
C8	C13	1.524246
C9	H24	1.092039
C9	H23	1.093700
C9	C10	1.523683
C10	C11	1.522417
C10	H25	1.091659
C10	H26	1.093643
C11	H27	1.091790
C11	C12	1.520401
C11	H28	1.093959
C12	H30	1.085341
C12	H29	1.093427
C13	H32	1.090328
C13	H31	1.090214
C13	H33	1.089649
C14	C15	1.519837
C15	H35	1.091183
C15	H34	1.088381
C16	C18	1.511836
C16	H37	1.091108
C16	H36	1.090174
C17	C19	1.511206
C17	H39	1.092115
C17	H38	1.090379
C18	C20	1.519895
C18	H40	1.093258
C18	H41	1.093465
C19	H43	1.093244
C19	H42	1.093096
C19	C21	1.519940
C20	H44	1.089849
C20	H45	1.090078
C20	H46	1.091420
C21	H48	1.089906
C21	H47	1.090064
C21	H49	1.091353

Solvation input


CPCM Dielectric	-0.04125025Eh
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	-1968.77369747	Eh
Nuclear Repulsion	2487.36368370	Eh
Electronic Energy	-4456.13738117	Eh
One Electron Energy	-7654.62651825	Eh
Two Electron Energy	3198.48913708	Eh
Potential Energy	-3931.54915265	Eh
Kinetic Energy	1962.77545518	Eh
Virial Ratio	2.00305600
Dispersion correction	-0.029037558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.15652	7.32009	-1.83643
y	2.95280	-3.72200	-0.76921
z	26.96958	-23.22927	3.74030
μ [Debye]			10.77016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77369747	Eh
Final Single Point Energy	-1968.80273503
CPCM Dielectric	-0.04125025	Eh
Nuclear Repulsion	2487.3636837	Eh
Dispersion correction	-0.029037558	Eh

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