piperophos_CONF1705_water

Title:	piperophos_CONF1705_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366725
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_CONF1705_water
S	0.305544	0.916621	0.866144
S	1.808066	2.466374	-1.787264
P	1.630860	0.850863	-0.760317
O	-1.802834	0.811782	-1.954428
O	2.949576	0.328090	-0.019469
O	1.222030	-0.394287	-1.668735
N	-2.821049	-0.067434	-0.132728
C	-2.940935	-0.248527	1.319378
C	-2.530265	-1.676029	1.687973
C	-3.294148	-2.730297	0.897336
C	-3.177772	-2.461306	-0.596507
C	-3.579216	-1.031751	-0.927080
C	-4.332773	0.116946	1.819170
C	-1.963799	0.772821	-0.734345
C	-1.150036	1.725340	0.120804
C	3.993220	1.198067	0.466238
C	0.609419	-1.617260	-1.211995
C	3.675182	1.787835	1.821091
C	1.534374	-2.532286	-0.439930
C	3.447204	0.746608	2.904975
C	0.809669	-3.830660	-0.112229
H	-2.244677	0.423602	1.814141
H	-1.457735	-1.787305	1.498973
H	-2.677210	-1.813743	2.761263
H	-2.906979	-3.722932	1.135765
H	-4.348473	-2.731262	1.188769
H	-3.814979	-3.142217	-1.164381
H	-2.151012	-2.635868	-0.929593
H	-4.643642	-0.888628	-0.724995
H	-3.431294	-0.822037	-1.981787
H	-4.585712	1.144333	1.556194
H	-4.356231	0.038687	2.906229
H	-5.114753	-0.533594	1.428786
H	-1.707934	2.159470	0.949600
H	-0.805363	2.548187	-0.504967
H	4.180678	1.982094	-0.269665
H	4.878259	0.564225	0.519096
H	-0.268413	-1.383423	-0.607848
H	0.263963	-2.103885	-2.123751
H	2.816999	2.460357	1.745874
H	4.528488	2.416322	2.088244
H	1.853492	-2.056836	0.489893
H	2.432845	-2.737995	-1.025581
H	3.264345	1.223296	3.867891
H	2.588033	0.109166	2.692094
H	4.318402	0.099056	3.017438
H	1.465155	-4.515419	0.424882
H	0.468505	-4.339780	-1.015019
H	-0.063802	-3.650141	0.517917

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	2.099086
S1	C15	1.824355
S2	P3	1.922472
P3	O5	1.600362
P3	O6	1.594605
O4	C14	1.231272
O5	C16	1.442901
O6	C17	1.442070
N7	C14	1.342702
N7	C8	1.468257
N7	C12	1.461410
C8	C13	1.523344
C8	H22	1.086887
C8	C9	1.530449
C9	C10	1.523189
C9	H24	1.092021
C9	H23	1.094726
C10	H26	1.093863
C10	H25	1.091821
C10	C11	1.522323
C11	H28	1.093460
C11	C12	1.521205
C11	H27	1.091858
C12	H30	1.085480
C12	H29	1.092852
C13	H33	1.089539
C13	H31	1.090256
C13	H32	1.090125
C14	C15	1.516833
C15	H34	1.089322
C15	H35	1.089709
C16	H36	1.091509
C16	H37	1.089882
C16	C18	1.511490
C17	H38	1.090991
C17	H39	1.089698
C17	C19	1.512911
C18	C20	1.520175
C18	H41	1.092931
C18	H40	1.092896
C19	C21	1.522616
C19	H43	1.092041
C19	H42	1.091998
C20	H44	1.089897
C20	H45	1.090791
C20	H46	1.091310
C21	H49	1.092073
C21	H47	1.089516
C21	H48	1.091158

Solvation input


CPCM Dielectric	-0.04456860Eh
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	-1968.77371350	Eh
Nuclear Repulsion	2495.20390912	Eh
Electronic Energy	-4463.97762261	Eh
One Electron Energy	-7669.99815318	Eh
Two Electron Energy	3206.02053056	Eh
Potential Energy	-3931.54640403	Eh
Kinetic Energy	1962.77269053	Eh
Virial Ratio	2.00305742
Dispersion correction	-0.030061202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.17316	10.97533	-1.19783
y	-23.39731	21.36862	-2.02869
z	20.26787	-16.65781	3.61007
μ [Debye]			10.95717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.7737135	Eh
Final Single Point Energy	-1968.8037747
CPCM Dielectric	-0.0445686	Eh
Nuclear Repulsion	2495.20390912	Eh
Dispersion correction	-0.030061202	Eh

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