piperophos_CONF1643_water

Title:	piperophos_CONF1643_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366734
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_CONF1643_water
S	-0.385404	-1.897609	-0.074758
S	2.076455	-0.948280	-2.241800
P	1.411288	-0.909003	-0.434982
O	-1.204131	1.041312	-2.085371
O	1.118111	0.528356	0.192108
O	2.312256	-1.587150	0.698905
N	-2.507539	0.728180	-0.264618
C	-3.105624	-0.114576	0.776539
C	-4.618893	0.108297	0.811119
C	-4.989666	1.577614	0.957156
C	-4.307264	2.398988	-0.127257
C	-2.806318	2.152721	-0.143308
C	-2.448365	0.123373	2.132244
C	-1.712712	0.290230	-1.252995
C	-1.441504	-1.200177	-1.385721
C	1.974065	1.670855	-0.030172
C	3.109299	-2.767097	0.455292
C	1.171207	2.927091	0.207892
C	4.546444	-2.412440	0.147868
C	0.606612	3.048908	1.614419
C	5.220875	-1.577325	1.224452
H	-2.945020	-1.157039	0.513543
H	-5.052366	-0.285400	-0.112572
H	-5.036177	-0.481982	1.629683
H	-6.073377	1.694370	0.898474
H	-4.692249	1.948278	1.942234
H	-4.481190	3.465993	0.025247
H	-4.725046	2.145338	-1.105797
H	-2.354276	2.536996	0.775596
H	-2.345535	2.686760	-0.967970
H	-2.844993	-0.588426	2.856825
H	-2.631814	1.123838	2.522791
H	-1.370466	-0.026014	2.075266
H	-0.959892	-1.371719	-2.346863
H	-2.355774	-1.794808	-1.369014
H	2.357923	1.648282	-1.051981
H	2.821522	1.603880	0.656085
H	3.039366	-3.353635	1.371586
H	2.674871	-3.359957	-0.352680
H	0.369892	2.988787	-0.532801
H	1.841432	3.765802	0.004372
H	4.600414	-1.903148	-0.816560
H	5.077535	-3.360088	0.026504
H	0.080019	3.995478	1.736168
H	-0.102909	2.252696	1.842772
H	1.399055	3.014508	2.364123
H	5.181893	-2.071323	2.197071
H	4.757083	-0.595855	1.329751
H	6.270683	-1.413436	0.980519

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	2.082116
S1	C15	1.822192
S2	P3	1.925768
P3	O6	1.599164
P3	O5	1.595367
O4	C14	1.231109
O5	C16	1.444773
O6	C17	1.444611
N7	C12	1.460583
N7	C8	1.466953
N7	C14	1.341804
C8	C9	1.529984
C8	C13	1.525302
C8	H22	1.087055
C9	H24	1.092063
C9	H23	1.093664
C9	C10	1.522397
C10	H26	1.093722
C10	H25	1.091561
C10	C11	1.521933
C11	H27	1.091791
C11	C12	1.521100
C11	H28	1.093810
C12	H30	1.085166
C12	H29	1.093798
C13	H31	1.090408
C13	H33	1.089692
C13	H32	1.089546
C14	C15	1.520685
C15	H34	1.088655
C15	H35	1.090759
C16	C18	1.509763
C16	H36	1.091765
C16	H37	1.092528
C17	H38	1.090189
C17	C19	1.511846
C17	H39	1.092259
C18	C20	1.520502
C18	H41	1.092730
C18	H40	1.092949
C19	H42	1.091976
C19	H43	1.093080
C19	C21	1.520298
C20	H46	1.091424
C20	H44	1.090008
C20	H45	1.090651
C21	H48	1.090630
C21	H47	1.091577
C21	H49	1.090165

Solvation input


CPCM Dielectric	-0.03767041Eh
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	-1968.77559860	Eh
Nuclear Repulsion	2469.05741539	Eh
Electronic Energy	-4437.83301400	Eh
One Electron Energy	-7618.74530830	Eh
Two Electron Energy	3180.91229430	Eh
Potential Energy	-3931.56213254	Eh
Kinetic Energy	1962.78653394	Eh
Virial Ratio	2.00305131
Dispersion correction	-0.028837146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.26046	6.01385	-1.24661
y	14.73732	-15.13933	-0.40201
z	18.52607	-16.05833	2.46773
μ [Debye]			7.10129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.7755986	Eh
Final Single Point Energy	-1968.80443575
CPCM Dielectric	-0.03767041	Eh
Nuclear Repulsion	2469.05741539	Eh
Dispersion correction	-0.028837146	Eh

Report data

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