piperophos_CONF1791_water

Title:	piperophos_CONF1791_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366706
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_CONF1791_water
S	-0.454788	-1.951127	-0.442481
S	1.682822	-1.183448	-2.753948
P	1.077785	-0.667081	-1.003401
O	-0.219798	0.545212	2.245097
O	0.428450	0.782830	-0.844191
O	2.156540	-0.650637	0.174178
N	-2.237787	0.413608	1.233724
C	-3.285335	-0.322702	0.516600
C	-3.580070	0.375008	-0.811591
C	-3.920940	1.847760	-0.631246
C	-2.813099	2.545937	0.143678
C	-2.520013	1.829669	1.453108
C	-4.528682	-0.508864	1.378379
C	-1.062466	-0.101265	1.621131
C	-0.750800	-1.556543	1.318569
C	1.169591	1.972411	-0.489520
C	3.106808	-1.714178	0.373968
C	2.278066	2.320066	-1.459186
C	4.064243	-1.286442	1.461146
C	2.949551	3.617792	-1.034372
C	3.401378	-1.055746	2.810727
H	-2.913395	-1.315724	0.281062
H	-2.698969	0.281957	-1.453717
H	-4.393014	-0.155947	-1.311235
H	-4.061357	2.320329	-1.605164
H	-4.868909	1.954333	-0.096136
H	-3.084919	3.579191	0.368575
H	-1.903293	2.582292	-0.462546
H	-3.376607	1.920650	2.126689
H	-1.674678	2.286495	1.958052
H	-5.006821	0.430843	1.653504
H	-4.288575	-1.046587	2.296057
H	-5.262197	-1.100727	0.830227
H	-1.560901	-2.225007	1.616877
H	0.127208	-1.840485	1.894908
H	1.560315	1.866261	0.523563
H	0.417015	2.760506	-0.473323
H	2.571969	-2.624365	0.659913
H	3.635031	-1.906724	-0.562058
H	1.872448	2.416562	-2.468298
H	3.023836	1.522247	-1.487312
H	4.598895	-0.389237	1.138646
H	4.814795	-2.075874	1.546128
H	3.753886	3.880970	-1.720222
H	2.242370	4.448439	-1.019529
H	3.382356	3.531673	-0.036461
H	2.651173	-0.265301	2.772453
H	4.139525	-0.766137	3.558715
H	2.909341	-1.962535	3.167337

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	C15	1.828829
S1	P3	2.076580
S2	P3	1.922789
P3	O6	1.597083
P3	O5	1.596629
O4	C14	1.231810
O5	C16	1.445747
O6	C17	1.440154
N7	C12	1.460483
N7	C14	1.340357
N7	C8	1.467575
C8	H22	1.086237
C8	C9	1.528973
C8	C13	1.524215
C9	H24	1.091987
C9	H23	1.094223
C9	C10	1.522404
C10	C11	1.521601
C10	H25	1.091584
C10	H26	1.093776
C11	H27	1.091824
C11	H28	1.093881
C11	C12	1.521035
C12	H30	1.085472
C12	H29	1.093500
C13	H33	1.090329
C13	H32	1.090381
C13	H31	1.089660
C14	C15	1.518721
C15	H35	1.087974
C15	H34	1.091831
C16	H36	1.090995
C16	H37	1.089829
C16	C18	1.513219
C17	H38	1.093736
C17	H39	1.091897
C17	C19	1.510495
C18	C20	1.521661
C18	H40	1.091854
C18	H41	1.092465
C19	H42	1.093085
C19	H43	1.092590
C19	C21	1.521177
C20	H45	1.091009
C20	H44	1.089315
C20	H46	1.091129
C21	H47	1.090447
C21	H49	1.091576
C21	H48	1.090055

Solvation input


CPCM Dielectric	-0.03621433Eh
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	-1968.77574982	Eh
Nuclear Repulsion	2498.41753134	Eh
Electronic Energy	-4467.19328115	Eh
One Electron Energy	-7677.07749568	Eh
Two Electron Energy	3209.88421453	Eh
Potential Energy	-3931.54437290	Eh
Kinetic Energy	1962.76862308	Eh
Virial Ratio	2.00306054
Dispersion correction	-0.029692259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.86773	3.46759	-1.40014
y	17.01522	-16.80448	0.21074
z	13.68107	-12.36867	1.31239
μ [Debye]			4.90718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77574982	Eh
Final Single Point Energy	-1968.80544208
CPCM Dielectric	-0.03621433	Eh
Nuclear Repulsion	2498.41753134	Eh
Dispersion correction	-0.029692259	Eh

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