piperophos_CONF1531_water

Title:	piperophos_CONF1531_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366752
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_CONF1531_water
S	-0.650920	-2.066210	-0.265760
S	1.799659	-1.664641	-2.418248
P	0.992992	-0.926511	-0.834372
O	-0.288534	0.554013	2.283692
O	0.387387	0.545549	-0.958041
O	1.907353	-0.789810	0.469447
N	-2.262102	0.553760	1.179722
C	-3.359094	-0.133761	0.490621
C	-3.556766	0.480483	-0.895189
C	-3.753317	1.989401	-0.839324
C	-2.599157	2.636522	-0.088233
C	-2.404889	2.004022	1.281435
C	-4.629739	-0.132896	1.331941
C	-1.165315	-0.046576	1.662389
C	-0.980142	-1.539811	1.455662
C	1.024259	1.578774	-1.744529
C	2.908577	-1.770909	0.813102
C	2.190750	2.230716	-1.038477
C	4.291373	-1.193507	0.616473
C	1.834480	2.856160	0.300512
C	4.573998	0.031182	1.473428
H	-3.079122	-1.173061	0.343280
H	-2.675200	0.251770	-1.501566
H	-4.407500	-0.007270	-1.375565
H	-3.823114	2.393071	-1.851177
H	-4.698306	2.232037	-0.344373
H	-2.769820	3.706580	0.045335
H	-1.676295	2.531403	-0.665340
H	-3.257093	2.235563	1.926185
H	-1.522513	2.413613	1.764491
H	-4.454596	-0.608711	2.297373
H	-5.404557	-0.701802	0.817503
H	-5.023349	0.866725	1.514166
H	-1.860925	-2.112399	1.751628
H	-0.157864	-1.868787	2.086571
H	0.234081	2.305196	-1.932043
H	1.331378	1.158635	-2.704536
H	2.732794	-2.031790	1.857467
H	2.779170	-2.675326	0.214923
H	2.557955	3.003538	-1.718974
H	3.012707	1.518586	-0.926359
H	4.440082	-0.965778	-0.442326
H	5.001016	-1.987399	0.863240
H	1.547438	2.111684	1.041271
H	2.683558	3.405958	0.706676
H	1.005095	3.559413	0.200258
H	5.597562	0.376638	1.327348
H	4.450653	-0.193186	2.534586
H	3.914314	0.865535	1.231757

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	1.829966
S1	P3	2.079587
S2	P3	1.924633
P3	O5	1.596563
P3	O6	1.598339
O4	C14	1.231044
O5	C16	1.446279
O6	C17	1.443296
N7	C12	1.460819
N7	C14	1.340266
N7	C8	1.466607
C8	H22	1.086388
C8	C9	1.528672
C8	C13	1.523929
C9	H24	1.091976
C9	H23	1.094149
C9	C10	1.522691
C10	C11	1.521509
C10	H25	1.091635
C10	H26	1.094008
C11	H27	1.091783
C11	H28	1.093516
C11	C12	1.521114
C12	H30	1.086138
C12	H29	1.093419
C13	H32	1.090249
C13	H31	1.090474
C13	H33	1.089668
C14	C15	1.518807
C15	H35	1.087388
C15	H34	1.091436
C16	H37	1.091995
C16	H36	1.089602
C16	C18	1.511370
C17	H38	1.090714
C17	H39	1.092032
C17	C19	1.511351
C18	H41	1.093304
C18	H40	1.093238
C18	C20	1.520197
C19	H42	1.093174
C19	C21	1.521221
C19	H43	1.093047
C20	H45	1.090037
C20	H46	1.092014
C20	H44	1.088743
C21	H47	1.090120
C21	H48	1.091609
C21	H49	1.090749

Solvation input


CPCM Dielectric	-0.03823599Eh
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	-1968.77548300	Eh
Nuclear Repulsion	2525.78127698	Eh
Electronic Energy	-4494.55675999	Eh
One Electron Energy	-7732.16923614	Eh
Two Electron Energy	3237.61247615	Eh
Potential Energy	-3931.56010282	Eh
Kinetic Energy	1962.78461982	Eh
Virial Ratio	2.00305223
Dispersion correction	-0.031358617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.98442	2.39456	-1.58985
y	20.77091	-20.29675	0.47416
z	9.33083	-8.90688	0.42395
μ [Debye]			4.35249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.775483	Eh
Final Single Point Energy	-1968.80684162
CPCM Dielectric	-0.03823599	Eh
Nuclear Repulsion	2525.78127698	Eh
Dispersion correction	-0.031358617	Eh

Report data

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