piperophos_CONF1011_water

Title:	piperophos_CONF1011_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366793
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_CONF1011_water
S	-0.346588	-1.788700	0.071533
S	1.926097	-0.716093	-2.252415
P	1.315411	-0.631743	-0.428054
O	-1.462577	0.940146	-2.019152
O	0.899203	0.807847	0.126422
O	2.327432	-1.137137	0.702084
N	-2.722613	0.601457	-0.173375
C	-3.264280	-0.244578	0.895577
C	-4.787028	-0.097270	0.940103
C	-5.231360	1.355542	1.050431
C	-4.601394	2.182691	-0.061370
C	-3.090863	2.011400	-0.081511
C	-2.609840	0.062667	2.238761
C	-1.911761	0.184574	-1.157304
C	-1.521049	-1.282362	-1.226770
C	1.450832	2.032272	-0.403823
C	3.141428	-2.318452	0.537128
C	2.850820	2.300993	0.099704
C	4.564737	-1.956942	0.180442
C	2.958039	2.386156	1.613679
C	5.237759	-1.031235	1.181341
H	-3.051739	-1.283514	0.655945
H	-5.208722	-0.537795	0.032270
H	-5.167192	-0.683854	1.779074
H	-6.320120	1.415332	1.000868
H	-4.943432	1.766826	2.022054
H	-4.829313	3.242812	0.065533
H	-5.012693	1.882666	-1.029467
H	-2.654719	2.434196	0.827999
H	-2.656220	2.549596	-0.917427
H	-2.857780	1.055145	2.613843
H	-1.524921	-0.012047	2.171568
H	-2.949311	-0.660775	2.980406
H	-1.066826	-1.468316	-2.198693
H	-2.371350	-1.957929	-1.130878
H	0.760055	2.808130	-0.074772
H	1.426963	1.998521	-1.494463
H	3.097884	-2.837423	1.494945
H	2.710063	-2.979152	-0.218563
H	3.160106	3.249316	-0.347046
H	3.539313	1.546301	-0.291710
H	4.591054	-1.519459	-0.819794
H	5.114907	-2.899622	0.120941
H	2.278072	3.139623	2.015432
H	2.724055	1.436925	2.095872
H	3.968632	2.661783	1.914790
H	5.205080	-1.442896	2.191756
H	4.769982	-0.046248	1.207185
H	6.285820	-0.882629	0.921068

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	2.085756
S1	C15	1.822451
S2	P3	1.925706
P3	O6	1.599006
P3	O5	1.597840
O4	C14	1.231031
O5	C16	1.443839
O6	C17	1.444059
N7	C12	1.460132
N7	C8	1.466914
N7	C14	1.341413
C8	C9	1.530504
C8	C13	1.525396
C8	H22	1.087191
C9	H24	1.092006
C9	H23	1.093640
C9	C10	1.523242
C10	H26	1.093667
C10	H25	1.091526
C10	C11	1.522214
C11	H27	1.091745
C11	C12	1.520345
C11	H28	1.093798
C12	H30	1.085046
C12	H29	1.093703
C13	H33	1.090251
C13	H32	1.089562
C13	H31	1.089575
C14	C15	1.519665
C15	H34	1.088821
C15	H35	1.090228
C16	C18	1.511859
C16	H36	1.089680
C16	H37	1.091423
C17	H38	1.090248
C17	C19	1.511199
C17	H39	1.092552
C18	C20	1.520154
C18	H40	1.092959
C18	H41	1.093978
C19	H42	1.092042
C19	H43	1.093102
C19	C21	1.520425
C20	H45	1.090091
C20	H46	1.089925
C20	H44	1.091546
C21	H48	1.090726
C21	H47	1.091545
C21	H49	1.090072

Solvation input


CPCM Dielectric	-0.03688922Eh
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	-1968.77506824	Eh
Nuclear Repulsion	2462.33256968	Eh
Electronic Energy	-4431.10763792	Eh
One Electron Energy	-7605.38090630	Eh
Two Electron Energy	3174.27326838	Eh
Potential Energy	-3931.56630909	Eh
Kinetic Energy	1962.79124085	Eh
Virial Ratio	2.00304863
Dispersion correction	-0.028350611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.03377	0.82778	-1.20600
y	12.06498	-12.52315	-0.45817
z	18.16169	-15.76907	2.39262
μ [Debye]			6.90929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77506824	Eh
Final Single Point Energy	-1968.80341885
CPCM Dielectric	-0.03688922	Eh
Nuclear Repulsion	2462.33256968	Eh
Dispersion correction	-0.028350611	Eh

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