piperophos_CONF1724_water

Title:	piperophos_CONF1724_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366718
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_CONF1724_water
S	-0.451465	-1.967648	-0.475730
S	1.671291	-1.212634	-2.851595
P	1.073514	-0.702616	-1.096356
O	-0.064580	0.524397	2.165036
O	0.413695	0.740586	-0.942524
O	2.175340	-0.680211	0.064683
N	-2.174156	0.379743	1.362022
C	-3.227382	-0.308096	0.605497
C	-3.443315	0.417893	-0.724389
C	-3.732089	1.902201	-0.536165
C	-2.646910	2.552996	0.312183
C	-2.440817	1.793392	1.613828
C	-4.509050	-0.447950	1.418023
C	-0.960402	-0.126647	1.626638
C	-0.674718	-1.581619	1.297687
C	1.080598	1.947881	-1.374122
C	3.090442	-1.780773	0.239369
C	1.754409	2.661343	-0.222078
C	3.943413	-1.511413	1.457019
C	2.302323	4.003745	-0.682228
C	3.163096	-1.437702	2.760532
H	-2.891565	-1.315930	0.377693
H	-2.543132	0.295783	-1.333714
H	-4.257932	-0.070927	-1.263090
H	-3.798296	2.392541	-1.509227
H	-4.705001	2.040203	-0.055714
H	-2.906642	3.586861	0.548129
H	-1.704271	2.581767	-0.242345
H	-3.332440	1.874356	2.240063
H	-1.620791	2.218188	2.184139
H	-5.233310	-1.026394	0.844080
H	-4.974550	0.506786	1.659767
H	-4.325176	-0.981133	2.350890
H	-1.479238	-2.245526	1.619075
H	0.221282	-1.881223	1.837231
H	0.297458	2.569931	-1.807623
H	1.796920	1.716492	-2.166919
H	2.524891	-2.709471	0.361899
H	3.708296	-1.873931	-0.655666
H	2.565752	2.048187	0.174869
H	1.035752	2.810633	0.587365
H	4.517870	-0.594613	1.302001
H	4.672174	-2.323846	1.507391
H	1.506505	4.656635	-1.043607
H	2.804160	4.518417	0.136434
H	3.027035	3.885514	-1.489404
H	2.466565	-0.600139	2.775133
H	3.838928	-1.312414	3.606462
H	2.589943	-2.351121	2.930592

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	1.828625
S1	P3	2.076305
S2	P3	1.923102
P3	O6	1.600792
P3	O5	1.594320
O4	C14	1.231352
O5	C16	1.445198
O6	C17	1.441931
N7	C14	1.341511
N7	C8	1.467902
N7	C12	1.460451
C8	C9	1.530452
C8	H22	1.086461
C8	C13	1.523952
C9	C10	1.523807
C9	H24	1.092128
C9	H23	1.093854
C10	C11	1.523431
C10	H25	1.091635
C10	H26	1.093817
C11	H27	1.091791
C11	H28	1.094028
C11	C12	1.521102
C12	H30	1.085426
C12	H29	1.092574
C13	H33	1.090108
C13	H31	1.090211
C13	H32	1.089335
C14	C15	1.518805
C15	H35	1.087973
C15	H34	1.091474
C16	H36	1.090036
C16	H37	1.093245
C16	C18	1.513359
C17	C19	1.510889
C17	H38	1.094231
C17	H39	1.091563
C18	C20	1.521181
C18	H41	1.092682
C18	H40	1.091698
C19	H42	1.092956
C19	C21	1.521011
C19	H43	1.092555
C20	H45	1.089466
C20	H44	1.090957
C20	H46	1.091201
C21	H48	1.089974
C21	H47	1.089440
C21	H49	1.091677

Solvation input


CPCM Dielectric	-0.03768984Eh
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	-1968.77716788	Eh
Nuclear Repulsion	2505.17726527	Eh
Electronic Energy	-4473.95443314	Eh
One Electron Energy	-7690.84493482	Eh
Two Electron Energy	3216.89050168	Eh
Potential Energy	-3931.55056960	Eh
Kinetic Energy	1962.77340172	Eh
Virial Ratio	2.00305882
Dispersion correction	-0.030007142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.81137	5.21397	-1.59739
y	17.53210	-17.35472	0.17738
z	15.03123	-13.97714	1.05409
μ [Debye]			4.88544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77716788	Eh
Final Single Point Energy	-1968.80717502
CPCM Dielectric	-0.03768984	Eh
Nuclear Repulsion	2505.17726527	Eh
Dispersion correction	-0.030007142	Eh

Report data

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