piperophos_CONF1729_water

Title:	piperophos_CONF1729_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366717
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_CONF1729_water
S	-0.297862	-1.767187	-1.036516
S	2.051607	0.239105	-2.545128
P	1.372477	-0.516313	-0.912753
O	-1.420840	1.695058	-1.628629
O	0.882748	0.528597	0.200406
O	2.441977	-1.478338	-0.219762
N	-2.487403	0.559429	0.008424
C	-3.035877	-0.665927	0.597353
C	-4.551079	-0.511626	0.756247
C	-4.937393	0.747044	1.523216
C	-4.290028	1.973338	0.894375
C	-2.788748	1.779434	0.750138
C	-2.341756	-1.021653	1.907308
C	-1.794839	0.630298	-1.137067
C	-1.459832	-0.649130	-1.887815
C	1.396291	1.871473	0.293841
C	2.193737	-2.202662	1.008929
C	2.799359	1.921448	0.859887
C	3.519751	-2.605024	1.610537
C	3.241534	3.364531	1.053970
C	4.392919	-1.432548	2.029439
H	-2.868428	-1.487707	-0.094360
H	-5.005530	-0.483886	-0.238207
H	-4.940535	-1.402012	1.254295
H	-6.023657	0.854150	1.534760
H	-4.624445	0.663820	2.567879
H	-4.471998	2.862020	1.501516
H	-4.725995	2.165597	-0.089945
H	-2.323960	1.715994	1.738145
H	-2.336532	2.626676	0.244590
H	-2.686438	-1.999169	2.245453
H	-2.548722	-0.308839	2.705200
H	-1.261041	-1.075887	1.774726
H	-1.030707	-0.372405	-2.849195
H	-2.343701	-1.255750	-2.089498
H	0.691941	2.390281	0.945113
H	1.357028	2.344410	-0.690153
H	1.629855	-1.580536	1.707786
H	1.598813	-3.088446	0.777823
H	3.490756	1.413229	0.182480
H	2.832154	1.386754	1.812560
H	4.055661	-3.253482	0.913426
H	3.284890	-3.221188	2.481605
H	3.218296	3.917429	0.113368
H	2.595256	3.885678	1.761487
H	4.259621	3.412143	1.439632
H	4.700167	-0.824094	1.178497
H	5.300588	-1.786301	2.518865
H	3.871381	-0.783025	2.735137

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	2.090463
S1	C15	1.823441
S2	P3	1.922634
P3	O6	1.596734
P3	O5	1.603370
O4	C14	1.230944
O5	C16	1.440754
O6	C17	1.447740
N7	C12	1.459233
N7	C14	1.340454
N7	C8	1.466001
C8	C9	1.531304
C8	H22	1.087119
C8	C13	1.524574
C9	H24	1.092023
C9	H23	1.093725
C9	C10	1.523722
C10	C11	1.522603
C10	H26	1.093702
C10	H25	1.091593
C11	H27	1.091553
C11	H28	1.093580
C11	C12	1.520607
C12	H30	1.085310
C12	H29	1.093714
C13	H32	1.089757
C13	H33	1.090167
C13	H31	1.090268
C14	C15	1.520785
C15	H35	1.090820
C15	H34	1.088566
C16	C18	1.513772
C16	H37	1.092454
C16	H36	1.090608
C17	C19	1.510676
C17	H39	1.091768
C17	H38	1.092431
C18	H41	1.092959
C18	C20	1.521734
C18	H40	1.093250
C19	H43	1.092510
C19	C21	1.520724
C19	H42	1.092548
C20	H46	1.089726
C20	H45	1.090802
C20	H44	1.091315
C21	H49	1.091738
C21	H48	1.090203
C21	H47	1.090284

Solvation input


CPCM Dielectric	-0.04112906Eh
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	-1968.77464978	Eh
Nuclear Repulsion	2471.00886499	Eh
Electronic Energy	-4439.78351478	Eh
One Electron Energy	-7621.99760539	Eh
Two Electron Energy	3182.21409062	Eh
Potential Energy	-3931.54393221	Eh
Kinetic Energy	1962.76928243	Eh
Virial Ratio	2.00305964
Dispersion correction	-0.028624285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.16249	3.28736	-1.87513
y	6.82210	-8.19441	-1.37231
z	28.51930	-25.00251	3.51679
μ [Debye]			10.71396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77464978	Eh
Final Single Point Energy	-1968.80327407
CPCM Dielectric	-0.04112906	Eh
Nuclear Repulsion	2471.00886499	Eh
Dispersion correction	-0.028624285	Eh

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