piperophos_CONF1173_water

Title:	piperophos_CONF1173_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366782
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_CONF1173_water
S	-0.150882	1.657042	0.246153
S	2.311863	0.742560	-1.944599
P	1.494262	0.468322	-0.221462
O	-1.359866	-0.730456	-2.215387
O	2.409028	0.747541	1.064146
O	0.929931	-0.997786	0.076251
N	-2.652703	-0.400583	-0.387299
C	-3.275423	0.479303	0.609504
C	-3.097499	-0.110119	2.008620
C	-3.577747	-1.551345	2.101046
C	-2.901881	-2.392985	1.028474
C	-3.103223	-1.789059	-0.352967
C	-4.731820	0.759375	0.258120
C	-1.764474	-0.001777	-1.309527
C	-1.198940	1.404217	-1.224753
C	3.489227	1.702794	1.069328
C	1.677575	-2.184517	-0.274711
C	3.004834	3.135247	1.107609
C	0.716670	-3.282200	-0.665018
C	4.179026	4.093382	1.230055
C	1.476794	-4.541055	-1.053146
H	-2.761729	1.436623	0.598879
H	-2.036973	-0.063152	2.272439
H	-3.627325	0.524835	2.721832
H	-3.361861	-1.951987	3.093199
H	-4.663688	-1.599077	1.977979
H	-3.298523	-3.410160	1.023039
H	-1.829963	-2.469936	1.235634
H	-4.160166	-1.834050	-0.631055
H	-2.559630	-2.359351	-1.099891
H	-5.356484	-0.133449	0.275452
H	-4.809895	1.207054	-0.733228
H	-5.149248	1.466576	0.975422
H	-1.968847	2.175130	-1.174634
H	-0.605956	1.595999	-2.117632
H	4.129898	1.529644	0.201409
H	4.064319	1.465323	1.964139
H	2.358569	-1.964858	-1.100679
H	2.276933	-2.473019	0.590873
H	2.322877	3.269214	1.950659
H	2.441769	3.364003	0.199377
H	0.105598	-2.947883	-1.505256
H	0.037605	-3.494450	0.164702
H	4.750723	3.910766	2.141276
H	4.862141	3.998873	0.384624
H	3.833247	5.126214	1.259386
H	0.788836	-5.339745	-1.328304
H	2.095258	-4.906904	-0.232146
H	2.131117	-4.361752	-1.907663

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	2.082839
S1	C15	1.823708
S2	P3	1.926883
P3	O6	1.598929
P3	O5	1.602357
O4	C14	1.230960
O5	C16	1.442000
O6	C17	1.445848
N7	C12	1.460141
N7	C14	1.341082
N7	C8	1.468195
C8	C9	1.528594
C8	C13	1.524140
C8	H22	1.086488
C9	H23	1.093856
C9	H24	1.092041
C9	C10	1.521944
C10	H25	1.091553
C10	H26	1.093934
C10	C11	1.521698
C11	H27	1.091787
C11	H28	1.094461
C11	C12	1.521067
C12	H29	1.093840
C12	H30	1.085643
C13	H33	1.090368
C13	H32	1.090543
C13	H31	1.089789
C14	C15	1.517839
C15	H35	1.088872
C15	H34	1.090677
C16	C18	1.512621
C16	H36	1.092577
C16	H37	1.089867
C17	H39	1.091650
C17	H38	1.092806
C17	C19	1.510161
C18	H40	1.092587
C18	C20	1.520442
C18	H41	1.092821
C19	C21	1.520904
C19	H42	1.091410
C19	H43	1.092984
C20	H44	1.091105
C20	H46	1.089571
C20	H45	1.091023
C21	H49	1.091095
C21	H47	1.089451
C21	H48	1.091047

Solvation input


CPCM Dielectric	-0.03772970Eh
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	-1968.77514864	Eh
Nuclear Repulsion	2458.39544279	Eh
Electronic Energy	-4427.17059143	Eh
One Electron Energy	-7597.48737552	Eh
Two Electron Energy	3170.31678409	Eh
Potential Energy	-3931.55961853	Eh
Kinetic Energy	1962.78446989	Eh
Virial Ratio	2.00305213
Dispersion correction	-0.027450826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.08335	8.84587	-1.23748
y	-8.98387	9.38494	0.40108
z	12.04289	-9.50592	2.53696
μ [Debye]			7.24676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77514864	Eh
Final Single Point Energy	-1968.80259947
CPCM Dielectric	-0.0377297	Eh
Nuclear Repulsion	2458.39544279	Eh
Dispersion correction	-0.027450826	Eh

Report data

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