piperophos_CONF1840_gas

Title:	piperophos_CONF1840_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366916
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_CONF1840_gas
S	0.547479	-0.062534	1.015319
S	0.858570	-0.594017	-2.347531
P	1.760474	-0.328847	-0.674410
O	-2.269176	-1.601406	2.481618
O	2.691228	0.968197	-0.523625
O	2.750339	-1.528943	-0.327541
N	-2.758320	-0.218993	0.754181
C	-2.448953	0.374559	-0.544206
C	-2.615519	1.893969	-0.462934
C	-3.971190	2.312929	0.092069
C	-4.215824	1.635284	1.433457
C	-4.054718	0.127237	1.315736
C	-3.264089	-0.258208	-1.668209
C	-1.965673	-1.093756	1.421189
C	-0.621953	-1.451871	0.795294
C	2.495145	2.155394	-1.301059
C	3.617441	-1.527768	0.815026
C	1.290219	2.960303	-0.859256
C	3.812969	-2.952366	1.285450
C	1.195632	4.265693	-1.636021
C	2.528767	-3.617220	1.760017
H	-1.401772	0.192778	-0.774701
H	-1.825398	2.285673	0.185271
H	-2.450180	2.321324	-1.454975
H	-4.012815	3.399027	0.196442
H	-4.768162	2.043093	-0.607803
H	-5.216962	1.860897	1.807248
H	-3.506903	2.013019	2.175921
H	-4.849103	-0.282337	0.681506
H	-4.146491	-0.353101	2.285720
H	-3.108041	-1.336926	-1.696981
H	-2.943175	0.145510	-2.628577
H	-4.335280	-0.078585	-1.574929
H	-0.695665	-1.687489	-0.268553
H	-0.239585	-2.321469	1.323052
H	2.410184	1.889086	-2.358041
H	3.412417	2.730927	-1.170533
H	4.567331	-1.074315	0.525130
H	3.187487	-0.926192	1.622338
H	1.355377	3.161115	0.212669
H	0.381737	2.374477	-1.016438
H	4.539159	-2.919311	2.102207
H	4.274246	-3.542264	0.489902
H	1.106888	4.086484	-2.708468
H	0.322281	4.838603	-1.327922
H	2.072901	4.894386	-1.476014
H	2.730050	-4.606440	2.169492
H	1.819689	-3.742222	0.942284
H	2.042764	-3.030620	2.541846

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	2.097013
S1	C15	1.829273
S2	P3	1.919135
P3	O5	1.603547
P3	O6	1.593857
O4	C14	1.214221
O5	C16	1.432581
O6	C17	1.434338
N7	C12	1.454602
N7	C14	1.355876
N7	C8	1.460760
C8	H22	1.087548
C8	C9	1.530672
C8	C13	1.525852
C9	C10	1.523614
C9	H24	1.092756
C9	H23	1.094483
C10	H25	1.091895
C10	C11	1.522620
C10	H26	1.094439
C11	H27	1.092199
C11	H28	1.093849
C11	C12	1.521190
C12	H30	1.086285
C12	H29	1.095922
C13	H32	1.090083
C13	H31	1.090326
C13	H33	1.090145
C14	C15	1.524983
C15	H35	1.086708
C15	H34	1.092117
C16	H37	1.090717
C16	H36	1.093320
C16	C18	1.514898
C17	C19	1.512947
C17	H38	1.091765
C17	H39	1.094763
C18	H40	1.092517
C18	H41	1.092354
C18	C20	1.521957
C19	H42	1.093406
C19	C21	1.521979
C19	H43	1.092544
C20	H45	1.088987
C20	H46	1.091081
C20	H44	1.090933
C21	H47	1.089376
C21	H49	1.091584
C21	H48	1.089543

Total SCF energy

	Value	Units
Total Energy	-1968.76103668	Eh
Nuclear Repulsion	2450.08064958	Eh
Electronic Energy	-4418.84168626	Eh
One Electron Energy	-7578.85218342	Eh
Two Electron Energy	3160.01049716	Eh
Potential Energy	-3931.58008834	Eh
Kinetic Energy	1962.81905166	Eh
Virial Ratio	2.00302727
Dispersion correction	-0.028063094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.54892	11.07215	0.52323
y	11.74577	-10.56195	1.18383
z	0.66531	-0.93948	-0.27417
μ [Debye]			3.36285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.76103668	Eh
Final Single Point Energy	-1968.78909977
Nuclear Repulsion	2450.08064958	Eh
Dispersion correction	-0.028063094	Eh

Report data

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