piperophos_CONF86_gas

Title:	piperophos_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366892
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_CONF86_gas
S	0.346251	-0.894464	1.496953
S	0.487736	0.283165	-1.741765
P	1.385618	0.050568	-0.056134
O	-1.233199	2.348908	0.865548
O	1.939769	1.352829	0.670024
O	2.665800	-0.915619	-0.087723
N	-2.607555	0.575329	0.578811
C	-3.002173	-0.804882	0.842546
C	-3.000521	-1.593884	-0.469182
C	-3.847422	-0.928999	-1.548021
C	-3.407615	0.516372	-1.744178
C	-3.401577	1.272467	-0.423140
C	-4.333439	-0.875662	1.586239
C	-1.543800	1.202428	1.128170
C	-0.696576	0.452031	2.149322
C	1.912090	2.678706	0.112144
C	2.879450	-1.888474	-1.116664
C	3.294841	3.110254	-0.325354
C	2.087453	-3.157316	-0.875864
C	3.883547	2.271894	-1.451318
C	2.421459	-3.852188	0.436375
H	-2.251211	-1.264051	1.481103
H	-1.965533	-1.665472	-0.815935
H	-3.345992	-2.612236	-0.274705
H	-3.756524	-1.484074	-2.483893
H	-4.907590	-0.963271	-1.276156
H	-4.067318	1.030933	-2.446745
H	-2.401089	0.541701	-2.167754
H	-4.425339	1.391509	-0.052286
H	-2.991507	2.270256	-0.548353
H	-5.167164	-0.481776	1.005504
H	-4.287384	-0.313614	2.519915
H	-4.568970	-1.911802	1.830891
H	-1.301399	-0.023211	2.924066
H	-0.053500	1.182932	2.632985
H	1.525000	3.323073	0.900263
H	1.206291	2.715892	-0.720026
H	2.632069	-1.458178	-2.089726
H	3.951526	-2.090646	-1.094461
H	3.970578	3.115470	0.533780
H	3.205667	4.151803	-0.648267
H	2.295127	-3.828346	-1.714185
H	1.018158	-2.931930	-0.931914
H	4.102633	1.256430	-1.122418
H	3.200889	2.207338	-2.299412
H	4.818967	2.704309	-1.805916
H	3.478762	-4.117413	0.485230
H	1.846061	-4.770730	0.546945
H	2.200681	-3.222845	1.297738

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	2.094146
S1	C15	1.823766
S2	P3	1.923966
P3	O6	1.604176
P3	O5	1.590683
O4	C14	1.216495
O5	C16	1.438731
O6	C17	1.432066
N7	C14	1.351526
N7	C12	1.456152
N7	C8	1.459542
C8	C13	1.526551
C8	H22	1.087444
C8	C9	1.530737
C9	H24	1.092800
C9	H23	1.093875
C9	C10	1.524207
C10	H26	1.095007
C10	H25	1.091892
C10	C11	1.523485
C11	C12	1.522123
C11	H27	1.092512
C11	H28	1.092315
C12	H29	1.095350
C12	H30	1.086010
C13	H32	1.090766
C13	H31	1.089723
C13	H33	1.090374
C14	C15	1.524348
C15	H34	1.091739
C15	H35	1.087057
C16	H36	1.089118
C16	C18	1.513155
C16	H37	1.091807
C17	H38	1.092338
C17	H39	1.091198
C17	C19	1.514993
C18	H41	1.094097
C18	H40	1.093050
C18	C20	1.522241
C19	H43	1.094227
C19	H42	1.093706
C19	C21	1.521965
C20	H46	1.089832
C20	H44	1.089652
C20	H45	1.090620
C21	H49	1.089386
C21	H47	1.091156
C21	H48	1.089508

Total SCF energy

	Value	Units
Total Energy	-1968.75799437	Eh
Nuclear Repulsion	2513.74271531	Eh
Electronic Energy	-4482.50070969	Eh
One Electron Energy	-7707.22075059	Eh
Two Electron Energy	3224.72004090	Eh
Potential Energy	-3931.58703877	Eh
Kinetic Energy	1962.82904439	Eh
Virial Ratio	2.00302061
Dispersion correction	-0.029644924	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.88245	6.51762	-0.36484
y	-7.36507	6.50465	-0.86042
z	-5.49388	5.72065	0.22677
μ [Debye]			2.44442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.75799437	Eh
Final Single Point Energy	-1968.7876393
Nuclear Repulsion	2513.74271531	Eh
Dispersion correction	-0.029644924	Eh

Report data

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