piperophos_CONF1557_water

Title:	piperophos_CONF1557_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366748
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_CONF1557_water
S	-0.539280	-1.980701	-0.003163
S	1.835056	-1.654614	-2.239602
P	1.025791	-0.809732	-0.713061
O	-0.379077	0.945744	2.221289
O	0.351792	0.616104	-0.956892
O	1.959151	-0.497839	0.550076
N	-2.313346	0.683399	1.079887
C	-3.369537	-0.155953	0.503742
C	-3.629541	0.265021	-0.942304
C	-3.926827	1.752314	-1.071395
C	-2.804221	2.560407	-0.437737
C	-2.543754	2.123718	0.995806
C	-4.625059	-0.130813	1.367239
C	-1.200075	0.218261	1.662524
C	-0.914687	-1.273571	1.642738
C	0.929839	1.599200	-1.847805
C	2.919420	-1.466523	1.021537
C	2.077973	2.361022	-1.226284
C	4.317133	-1.083376	0.589092
C	1.708607	3.107219	0.046131
C	5.339790	-2.074091	1.123719
H	-3.020624	-1.184584	0.480623
H	-2.743620	0.020580	-1.536070
H	-4.451831	-0.335042	-1.337546
H	-4.041140	2.019574	-2.123622
H	-4.876850	1.994005	-0.585824
H	-3.041171	3.626149	-0.436636
H	-1.887775	2.439407	-1.021346
H	-3.395420	2.389534	1.628544
H	-1.678174	2.644289	1.395478
H	-5.079552	0.857429	1.433583
H	-4.404325	-0.469572	2.380000
H	-5.369404	-0.807051	0.946085
H	-1.757294	-1.863659	2.008209
H	-0.075971	-1.465588	2.307536
H	0.105315	2.271532	-2.083087
H	1.238735	1.106021	-2.771721
H	2.830598	-1.471792	2.108242
H	2.663915	-2.468004	0.664109
H	2.409514	3.072745	-1.986961
H	2.927087	1.695373	-1.050678
H	4.545250	-0.077795	0.950635
H	4.362578	-1.052184	-0.501699
H	2.540333	3.724612	0.385327
H	0.853364	3.765915	-0.116737
H	1.455232	2.431705	0.861581
H	5.327285	-2.113530	2.214044
H	6.347343	-1.796117	0.816150
H	5.149251	-3.082275	0.752532

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	1.830288
S1	P3	2.079560
S2	P3	1.923295
P3	O6	1.601235
P3	O5	1.595850
O4	C14	1.231051
O5	C16	1.447184
O6	C17	1.443170
N7	C12	1.461053
N7	C14	1.339848
N7	C8	1.466968
C8	H22	1.086442
C8	C9	1.528355
C8	C13	1.524006
C9	H24	1.091995
C9	H23	1.094151
C9	C10	1.522197
C10	C11	1.521440
C10	H25	1.091640
C10	H26	1.093955
C11	H27	1.091766
C11	H28	1.093213
C11	C12	1.521048
C12	H30	1.086260
C12	H29	1.093778
C13	H33	1.090283
C13	H32	1.090489
C13	H31	1.089765
C14	C15	1.519013
C15	H35	1.087323
C15	H34	1.091677
C16	H37	1.091908
C16	H36	1.089600
C16	C18	1.511580
C17	H38	1.090342
C17	H39	1.093619
C17	C19	1.512419
C18	H41	1.093124
C18	H40	1.093206
C18	C20	1.520619
C19	H42	1.092677
C19	H43	1.092183
C19	C21	1.520911
C20	H46	1.088796
C20	H44	1.089952
C20	H45	1.091717
C21	H49	1.091109
C21	H47	1.091110
C21	H48	1.089510

Solvation input


CPCM Dielectric	-0.03818475Eh
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	-1968.77535832	Eh
Nuclear Repulsion	2505.31158430	Eh
Electronic Energy	-4474.08694261	Eh
One Electron Energy	-7691.15762116	Eh
Two Electron Energy	3217.07067855	Eh
Potential Energy	-3931.55774768	Eh
Kinetic Energy	1962.78238937	Eh
Virial Ratio	2.00305330
Dispersion correction	-0.030132101	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.81695	2.18097	-1.63599
y	16.12009	-15.79292	0.32717
z	6.36236	-5.97446	0.38790
μ [Debye]			4.35380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77535832	Eh
Final Single Point Energy	-1968.80549042
CPCM Dielectric	-0.03818475	Eh
Nuclear Repulsion	2505.3115843	Eh
Dispersion correction	-0.030132101	Eh

Report data

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