piperophos_CONF1207_water

Title:	piperophos_CONF1207_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366777
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_CONF1207_water
S	0.072593	1.538874	0.377163
S	2.162938	1.110136	-2.295259
P	1.663624	0.538489	-0.524690
O	-1.417710	-0.542327	-2.153859
O	2.776693	0.672271	0.618441
O	1.201456	-0.983049	-0.372830
N	-2.588725	-0.400012	-0.221559
C	-3.137555	0.392212	0.886371
C	-3.102900	-0.420360	2.179821
C	-3.767302	-1.781203	2.037856
C	-3.138066	-2.537632	0.878181
C	-3.183562	-1.721808	-0.403090
C	-4.527003	0.918597	0.549161
C	-1.755044	0.089104	-1.152533
C	-1.172875	1.476874	-0.953938
C	3.820850	1.668718	0.595702
C	1.848007	-2.055938	-1.094119
C	3.344803	3.022213	1.071454
C	0.955209	-3.271421	-1.044770
C	2.801935	3.021920	2.491388
C	0.705133	-3.798780	0.358340
H	-2.493639	1.252806	1.046908
H	-2.059365	-0.557153	2.478268
H	-3.579439	0.168315	2.966283
H	-3.660590	-2.345832	2.965733
H	-4.841344	-1.665745	1.866501
H	-3.653568	-3.483270	0.700566
H	-2.098497	-2.782384	1.114792
H	-4.220514	-1.607101	-0.734007
H	-2.656025	-2.241840	-1.196973
H	-4.502070	1.517808	-0.362157
H	-4.885418	1.556304	1.357695
H	-5.257980	0.122244	0.408701
H	-1.920926	2.226730	-0.696402
H	-0.704421	1.794555	-1.884238
H	4.237856	1.732618	-0.411079
H	4.592606	1.274918	1.256346
H	2.022063	-1.747862	-2.126049
H	2.815211	-2.257469	-0.629246
H	2.603093	3.423598	0.375565
H	4.207222	3.690247	1.007464
H	1.446251	-4.039632	-1.646582
H	0.010729	-3.046975	-1.545497
H	1.923874	2.384507	2.598938
H	3.553166	2.670036	3.200309
H	2.508600	4.026894	2.793621
H	0.192426	-3.068572	0.985178
H	1.641539	-4.062526	0.852724
H	0.084300	-4.693741	0.329034

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	2.084584
S1	C15	1.823969
S2	P3	1.926398
P3	O6	1.597416
P3	O5	1.601115
O4	C14	1.230916
O5	C16	1.443498
O6	C17	1.445468
N7	C14	1.342003
N7	C8	1.468449
N7	C12	1.460797
C8	H22	1.086748
C8	C13	1.523600
C8	C9	1.527903
C9	H23	1.093960
C9	C10	1.521012
C9	H24	1.091856
C10	H25	1.091398
C10	H26	1.093736
C10	C11	1.520845
C11	H28	1.093888
C11	C12	1.519636
C11	H27	1.091568
C12	H29	1.094501
C12	H30	1.085808
C13	H33	1.090062
C13	H32	1.090348
C13	H31	1.090952
C14	C15	1.517981
C15	H35	1.088958
C15	H34	1.090041
C16	C18	1.511592
C16	H36	1.091598
C16	H37	1.089558
C17	H38	1.090911
C17	H39	1.091882
C17	C19	1.508947
C18	C20	1.520170
C18	H40	1.093392
C18	H41	1.092763
C19	H43	1.092312
C19	H42	1.092450
C19	C21	1.519659
C20	H45	1.091210
C20	H46	1.089662
C20	H44	1.090346
C21	H48	1.091253
C21	H47	1.090412
C21	H49	1.089609

Solvation input


CPCM Dielectric	-0.03826769Eh
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	-1968.77662374	Eh
Nuclear Repulsion	2471.42378202	Eh
Electronic Energy	-4440.20040576	Eh
One Electron Energy	-7623.63757836	Eh
Two Electron Energy	3183.43717261	Eh
Potential Energy	-3931.57074239	Eh
Kinetic Energy	1962.79411865	Eh
Virial Ratio	2.00304795
Dispersion correction	-0.027951255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.54445	13.48099	-1.06347
y	-10.62443	10.76466	0.14024
z	17.75351	-15.25268	2.50082
μ [Debye]			6.91665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77662374	Eh
Final Single Point Energy	-1968.804575
CPCM Dielectric	-0.03826769	Eh
Nuclear Repulsion	2471.42378202	Eh
Dispersion correction	-0.027951255	Eh

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