piperophos_CONF1866_water

Title:	piperophos_CONF1866_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366699
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_CONF1866_water
S	-0.169745	1.628847	0.119778
S	1.842297	1.063815	-2.589313
P	1.504329	0.717592	-0.725330
O	-1.445463	-0.961835	-1.967630
O	2.623181	1.204243	0.309542
O	1.306739	-0.807381	-0.302579
N	-2.667339	-0.611156	-0.094950
C	-3.270539	0.291412	0.893302
C	-3.151994	-0.310352	2.293685
C	-3.690454	-1.730730	2.375458
C	-3.005978	-2.597101	1.329654
C	-3.143343	-1.992122	-0.057317
C	-4.701472	0.648213	0.510752
C	-1.866480	-0.205676	-1.092213
C	-1.435543	1.248733	-1.135732
C	3.297191	2.472219	0.176482
C	2.054424	-1.890687	-0.900435
C	4.515950	2.467265	1.068080
C	1.263448	-3.167888	-0.747982
C	4.203976	2.273665	2.543718
C	0.972978	-3.549821	0.694609
H	-2.700148	1.216719	0.910223
H	-2.097557	-0.307596	2.584903
H	-3.671905	0.347401	2.993158
H	-3.525339	-2.134206	3.376078
H	-4.772075	-1.738392	2.211860
H	-3.435151	-3.600753	1.309976
H	-1.945427	-2.709679	1.573616
H	-4.192141	-2.016282	-0.369298
H	-2.586351	-2.578984	-0.781098
H	-5.365086	-0.216467	0.495558
H	-4.731241	1.110890	-0.476808
H	-5.107267	1.364020	1.226103
H	-2.250929	1.951764	-0.966419
H	-1.023947	1.461587	-2.121662
H	2.608480	3.271467	0.463159
H	3.582376	2.625392	-0.866495
H	2.234945	-1.673666	-1.955183
H	3.019706	-1.960355	-0.394444
H	5.011263	3.429441	0.917273
H	5.217159	1.703949	0.721783
H	1.851041	-3.953962	-1.228374
H	0.333479	-3.089649	-1.315910
H	3.494269	3.022154	2.900533
H	3.781050	1.289660	2.746820
H	5.109340	2.366782	3.143451
H	1.894296	-3.661368	1.268957
H	0.439258	-4.499091	0.741364
H	0.354082	-2.806233	1.197688

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	2.084974
S1	C15	1.822920
S2	P3	1.925753
P3	O6	1.594774
P3	O5	1.599881
O4	C14	1.231010
O5	C16	1.442136
O6	C17	1.445689
N7	C12	1.461186
N7	C14	1.341761
N7	C8	1.468033
C8	H22	1.087118
C8	C13	1.523555
C8	C9	1.528805
C9	H23	1.093916
C9	C10	1.521217
C9	H24	1.091883
C10	C11	1.520793
C10	H25	1.091465
C10	H26	1.093950
C11	H28	1.094057
C11	H27	1.091739
C11	C12	1.519394
C12	H29	1.094483
C12	H30	1.085590
C13	H31	1.090085
C13	H33	1.090310
C13	H32	1.090977
C14	C15	1.517533
C15	H35	1.089393
C15	H34	1.089850
C16	H37	1.092059
C16	H36	1.093300
C16	C18	1.510081
C17	H39	1.092085
C17	H38	1.091870
C17	C19	1.510009
C18	H40	1.092639
C18	C20	1.520630
C18	H41	1.092825
C19	H42	1.092682
C19	H43	1.092477
C19	C21	1.520301
C20	H46	1.089970
C20	H44	1.091438
C20	H45	1.090130
C21	H47	1.091396
C21	H49	1.090433
C21	H48	1.090026

Solvation input


CPCM Dielectric	-0.03817713Eh
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	-1968.77713323	Eh
Nuclear Repulsion	2441.64821978	Eh
Electronic Energy	-4410.42535301	Eh
One Electron Energy	-7564.12123826	Eh
Two Electron Energy	3153.69588525	Eh
Potential Energy	-3931.56382521	Eh
Kinetic Energy	1962.78669198	Eh
Virial Ratio	2.00305201
Dispersion correction	-0.026766759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.21142	8.08372	-1.12770
y	-12.25367	12.69518	0.44151
z	21.05881	-18.56710	2.49171
μ [Debye]			7.04186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77713323	Eh
Final Single Point Energy	-1968.80389999
CPCM Dielectric	-0.03817713	Eh
Nuclear Repulsion	2441.64821978	Eh
Dispersion correction	-0.026766759	Eh

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