piperophos_CONF1539_water

Title:	piperophos_CONF1539_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366750
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_CONF1539_water
S	-0.562329	-2.005753	-0.027624
S	1.862608	-1.673592	-2.208862
P	1.012335	-0.828423	-0.704539
O	-0.415804	0.858230	2.304438
O	0.332989	0.590975	-0.974300
O	1.917588	-0.500373	0.574650
N	-2.317281	0.665192	1.096916
C	-3.367067	-0.136060	0.458183
C	-3.583819	0.351518	-0.974112
C	-3.859213	1.847078	-1.044995
C	-2.746963	2.613104	-0.344666
C	-2.535451	2.109501	1.074698
C	-4.644607	-0.136135	1.289274
C	-1.224670	0.163992	1.688199
C	-0.959555	-1.330596	1.625814
C	0.930893	1.574672	-1.851827
C	2.905382	-1.437227	1.053369
C	2.037711	2.362779	-1.189215
C	4.292575	-1.009421	0.629006
C	1.600471	3.113707	0.058530
C	5.345732	-1.950819	1.192149
H	-3.028249	-1.166567	0.397759
H	-2.686548	0.120555	-1.556058
H	-4.403826	-0.218688	-1.415491
H	-3.939773	2.161431	-2.087364
H	-4.820060	2.079571	-0.576455
H	-2.973601	3.680312	-0.302489
H	-1.814469	2.508001	-0.905631
H	-3.405458	2.351379	1.691973
H	-1.680009	2.603435	1.526327
H	-4.452468	-0.516012	2.293204
H	-5.381566	-0.790106	0.822712
H	-5.094437	0.851854	1.382861
H	-1.819810	-1.915816	1.957376
H	-0.138827	-1.554694	2.302774
H	0.105976	2.229087	-2.131965
H	1.289298	1.076565	-2.755028
H	2.809835	-1.442696	2.139472
H	2.683904	-2.446572	0.695720
H	2.391948	3.073426	-1.940679
H	2.887854	1.712132	-0.969433
H	4.478401	0.010038	0.975772
H	4.349347	-0.994781	-0.461563
H	2.416154	3.723356	0.446897
H	0.763078	3.780172	-0.155109
H	1.293659	2.440194	0.857077
H	5.323016	-1.969985	2.282771
H	6.344972	-1.639776	0.889365
H	5.197923	-2.972307	0.838454

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	1.829613
S1	P3	2.079396
S2	P3	1.923607
P3	O6	1.601070
P3	O5	1.596550
O4	C14	1.231252
O5	C16	1.447481
O6	C17	1.443123
N7	C12	1.460863
N7	C14	1.339633
N7	C8	1.466982
C8	H22	1.086459
C8	C9	1.528458
C8	C13	1.524080
C9	H24	1.091953
C9	H23	1.094121
C9	C10	1.522355
C10	C11	1.521301
C10	H25	1.091715
C10	H26	1.093988
C11	H27	1.091823
C11	H28	1.093286
C11	C12	1.520838
C12	H30	1.086149
C12	H29	1.093822
C13	H32	1.090168
C13	H31	1.090458
C13	H33	1.089600
C14	C15	1.519201
C15	H35	1.087239
C15	H34	1.091996
C16	H37	1.091942
C16	H36	1.089598
C16	C18	1.511692
C17	H38	1.090311
C17	H39	1.093500
C17	C19	1.512417
C18	H40	1.093253
C18	C20	1.520506
C18	H41	1.092881
C19	H42	1.092737
C19	H43	1.092144
C19	C21	1.520691
C20	H44	1.089881
C20	H45	1.091350
C20	H46	1.088775
C21	H49	1.091048
C21	H47	1.091027
C21	H48	1.089452

Solvation input


CPCM Dielectric	-0.03794123Eh
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	-1968.77534589	Eh
Nuclear Repulsion	2506.57593700	Eh
Electronic Energy	-4475.35128289	Eh
One Electron Energy	-7693.62342521	Eh
Two Electron Energy	3218.27214232	Eh
Potential Energy	-3931.55718090	Eh
Kinetic Energy	1962.78183501	Eh
Virial Ratio	2.00305358
Dispersion correction	-0.030287977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.80066	2.17341	-1.62725
y	16.92323	-16.51421	0.40903
z	6.39760	-6.07896	0.31864
μ [Debye]			4.34103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77534589	Eh
Final Single Point Energy	-1968.80563387
CPCM Dielectric	-0.03794123	Eh
Nuclear Repulsion	2506.575937	Eh
Dispersion correction	-0.030287977	Eh

Report data

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