piperophos_CONF1771_water

Title:	piperophos_CONF1771_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366710
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_CONF1771_water
S	-0.487831	1.738652	0.630476
S	1.854718	1.865204	-1.869370
P	1.304220	1.079834	-0.197585
O	-1.420123	-0.436994	-2.083757
O	2.220534	1.387286	1.078543
O	1.095778	-0.507090	-0.208284
N	-2.729954	-0.593782	-0.245370
C	-3.494363	0.041366	0.834991
C	-3.431871	-0.817692	2.097136
C	-3.837863	-2.262688	1.849034
C	-2.992733	-2.844114	0.726823
C	-3.072191	-1.986340	-0.525034
C	-4.918074	0.350418	0.387925
C	-1.927408	0.075756	-1.086883
C	-1.608608	1.529757	-0.792762
C	3.550091	1.938065	0.989975
C	1.974062	-1.396862	-0.932326
C	4.588399	0.878784	0.693197
C	1.291863	-2.735464	-1.087375
C	5.985016	1.482350	0.699517
C	0.984603	-3.431845	0.228686
H	-3.019453	0.986411	1.085451
H	-2.409146	-0.792131	2.484529
H	-4.067305	-0.356911	2.856262
H	-3.713630	-2.845727	2.763261
H	-4.897483	-2.322363	1.584094
H	-3.319778	-3.853973	0.472168
H	-1.950347	-2.920254	1.048348
H	-4.082156	-2.032715	-0.944594
H	-2.397507	-2.368960	-1.285320
H	-4.914088	0.996322	-0.491462
H	-5.449415	0.873518	1.183648
H	-5.487382	-0.546502	0.143552
H	-2.489809	2.130441	-0.566021
H	-1.139167	1.967223	-1.673066
H	3.728884	2.396594	1.962538
H	3.571085	2.727471	0.235144
H	2.204167	-0.966197	-1.909052
H	2.907136	-1.496158	-0.372401
H	4.388016	0.427671	-0.282403
H	4.520371	0.081162	1.436620
H	1.964827	-3.355687	-1.684748
H	0.381251	-2.613743	-1.679165
H	6.084966	2.263140	-0.056122
H	6.224575	1.924981	1.667608
H	6.737210	0.722830	0.488910
H	0.519882	-4.402533	0.053529
H	0.299469	-2.851469	0.847282
H	1.894746	-3.600486	0.807251

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	2.081147
S1	C15	1.823564
S2	P3	1.927361
P3	O5	1.600831
P3	O6	1.600591
O4	C14	1.230450
O5	C16	1.441847
O6	C17	1.444754
N7	C12	1.461012
N7	C8	1.467963
N7	C14	1.341829
C8	H22	1.086913
C8	C13	1.523921
C8	C9	1.528037
C9	H23	1.093935
C9	C10	1.521314
C9	H24	1.091956
C10	H25	1.091412
C10	H26	1.093869
C10	C11	1.520414
C11	H28	1.093501
C11	H27	1.091615
C11	C12	1.519617
C12	H29	1.094628
C12	H30	1.086108
C13	H33	1.090090
C13	H31	1.091114
C13	H32	1.090473
C14	C15	1.517320
C15	H35	1.089351
C15	H34	1.090297
C16	C18	1.512692
C16	H36	1.089998
C16	H37	1.092416
C17	H38	1.091977
C17	H39	1.092704
C17	C19	1.510394
C18	H40	1.093367
C18	C20	1.521470
C18	H41	1.092477
C19	H43	1.092815
C19	H42	1.092891
C19	C21	1.520320
C20	H45	1.091105
C20	H44	1.091152
C20	H46	1.089505
C21	H49	1.091576
C21	H48	1.090370
C21	H47	1.090358

Solvation input


CPCM Dielectric	-0.03864684Eh
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	-1968.77590389	Eh
Nuclear Repulsion	2449.48711930	Eh
Electronic Energy	-4418.26302319	Eh
One Electron Energy	-7579.66619641	Eh
Two Electron Energy	3161.40317323	Eh
Potential Energy	-3931.56008390	Eh
Kinetic Energy	1962.78418002	Eh
Virial Ratio	2.00305267
Dispersion correction	-0.027736953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.09891	3.26379	-0.83512
y	-20.92615	20.14638	-0.77977
z	10.41398	-8.21876	2.19522
μ [Debye]			6.29034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77590389	Eh
Final Single Point Energy	-1968.80364084
CPCM Dielectric	-0.03864684	Eh
Nuclear Repulsion	2449.4871193	Eh
Dispersion correction	-0.027736953	Eh

Report data

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