piperophos_CONF1777_water

Title:	piperophos_CONF1777_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366709
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_CONF1777_water
S	-0.570901	-1.883118	-0.202423
S	1.913899	-1.335958	-2.205209
P	1.137556	-0.756151	-0.540549
O	-0.633374	0.721341	2.387420
O	0.603549	0.742748	-0.432960
O	2.043810	-0.864701	0.772385
N	-2.483975	0.562111	1.097820
C	-3.458868	-0.208458	0.317357
C	-3.532141	0.346631	-1.105193
C	-3.795703	1.845945	-1.132356
C	-2.763455	2.572594	-0.281761
C	-2.721537	2.002499	1.127845
C	-4.815142	-0.248686	1.012315
C	-1.391246	0.052515	1.684522
C	-1.068668	-1.419071	1.495934
C	1.419462	1.877592	-0.055768
C	2.957797	-1.965909	0.971104
C	2.482668	2.214351	-1.076496
C	4.373971	-1.567416	0.625961
C	1.934355	2.505587	-2.463612
C	4.898257	-0.391709	1.435841
H	-3.114610	-1.236524	0.247621
H	-2.582595	0.136861	-1.606427
H	-4.306051	-0.195797	-1.652328
H	-3.768236	2.209029	-2.161336
H	-4.799535	2.061489	-0.754810
H	-2.988919	3.639064	-0.221230
H	-1.773024	2.481425	-0.738234
H	-3.667200	2.200241	1.639453
H	-1.942044	2.479524	1.713891
H	-4.726675	-0.674224	2.012404
H	-5.494428	-0.882617	0.441970
H	-5.281007	0.732191	1.103073
H	-1.916829	-2.066280	1.725613
H	-0.269328	-1.684725	2.183860
H	1.858957	1.700896	0.926421
H	0.705484	2.695663	0.039842
H	2.869695	-2.230605	2.024843
H	2.642306	-2.831375	0.383952
H	3.230869	1.417821	-1.119083
H	3.002751	3.094597	-0.689686
H	4.443570	-1.356130	-0.443081
H	4.996117	-2.447608	0.806720
H	1.168790	3.283178	-2.430736
H	2.726162	2.852138	-3.127942
H	1.493844	1.618686	-2.919147
H	4.342851	0.525232	1.234457
H	5.942992	-0.194827	1.195027
H	4.838807	-0.588770	2.507648

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	1.829625
S1	P3	2.074418
S2	P3	1.926130
P3	O6	1.599023
P3	O5	1.594816
O4	C14	1.231164
O5	C16	1.447708
O6	C17	1.444825
N7	C12	1.460156
N7	C14	1.340882
N7	C8	1.467418
C8	H22	1.086414
C8	C9	1.528771
C8	C13	1.524488
C9	H24	1.092026
C9	H23	1.094019
C9	C10	1.522546
C10	H25	1.091506
C10	H26	1.093928
C10	C11	1.522191
C11	H27	1.091722
C11	H28	1.094364
C11	C12	1.521103
C12	H30	1.085639
C12	H29	1.093217
C13	H32	1.090225
C13	H31	1.090453
C13	H33	1.089673
C14	C15	1.518284
C15	H35	1.087547
C15	H34	1.091334
C16	C18	1.511853
C16	H36	1.090446
C16	H37	1.090021
C17	H38	1.090042
C17	H39	1.092389
C17	C19	1.511115
C18	H41	1.093134
C18	C20	1.519722
C18	H40	1.093654
C19	H43	1.092922
C19	H42	1.091942
C19	C21	1.520878
C20	H45	1.090133
C20	H44	1.091704
C20	H46	1.090025
C21	H47	1.090785
C21	H49	1.091392
C21	H48	1.090057

Solvation input


CPCM Dielectric	-0.03597455Eh
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	-1968.77421909	Eh
Nuclear Repulsion	2504.73753605	Eh
Electronic Energy	-4473.51175513	Eh
One Electron Energy	-7689.84651447	Eh
Two Electron Energy	3216.33475934	Eh
Potential Energy	-3931.55271534	Eh
Kinetic Energy	1962.77849625	Eh
Virial Ratio	2.00305471
Dispersion correction	-0.030094872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.79909	2.45019	-1.34890
y	16.54244	-16.39680	0.14564
z	2.91383	-2.05760	0.85624
μ [Debye]			4.07789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77421909	Eh
Final Single Point Energy	-1968.80431396
CPCM Dielectric	-0.03597455	Eh
Nuclear Repulsion	2504.73753605	Eh
Dispersion correction	-0.030094872	Eh

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