piperophos_CONF1444_gas

Title:	piperophos_CONF1444_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366948
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_CONF1444_gas
S	-0.252209	1.112962	0.743165
S	1.832360	2.060195	-1.802609
P	1.660952	1.116874	-0.139415
O	-1.466669	-0.604727	-2.121016
O	2.451717	1.670562	1.131365
O	2.167784	-0.400403	-0.145133
N	-2.911425	-0.622154	-0.381846
C	-3.457253	-0.064100	0.851286
C	-3.238759	-1.051237	2.001789
C	-3.764166	-2.446273	1.684397
C	-3.179498	-2.943046	0.368463
C	-3.422119	-1.935182	-0.746103
C	-4.917973	0.346925	0.683140
C	-1.923595	-0.068066	-1.128507
C	-1.362573	1.274872	-0.694727
C	3.668025	2.419025	0.992763
C	1.678550	-1.354400	-1.100358
C	4.853848	1.553408	0.619684
C	0.922235	-2.458638	-0.391340
C	5.138509	0.438278	1.614633
C	0.426362	-3.504589	-1.379967
H	-2.902121	0.838113	1.102213
H	-2.164347	-1.105873	2.200082
H	-3.707031	-0.656355	2.906447
H	-3.514676	-3.129918	2.498174
H	-4.856880	-2.436455	1.620725
H	-3.616442	-3.903922	0.087766
H	-2.102564	-3.103588	0.475914
H	-4.494768	-1.861183	-0.953487
H	-2.941512	-2.246151	-1.668951
H	-5.578629	-0.499012	0.496021
H	-5.029837	1.044627	-0.147203
H	-5.273529	0.841679	1.587261
H	-2.127098	2.000811	-0.419048
H	-0.794540	1.692722	-1.526751
H	3.818613	2.882834	1.968334
H	3.522592	3.213326	0.256352
H	1.046521	-0.873072	-1.850595
H	2.552377	-1.753877	-1.619137
H	5.718042	2.220129	0.547967
H	4.708048	1.145446	-0.383791
H	0.078000	-2.025002	0.150677
H	1.570673	-2.921257	0.356870
H	4.313946	-0.270480	1.666403
H	6.032064	-0.116194	1.329545
H	5.303986	0.834213	2.618116
H	-0.247440	-3.061368	-2.112831
H	-0.115036	-4.300260	-0.868155
H	1.252359	-3.970254	-1.920225

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	2.106929
S1	C15	1.823912
S2	P3	1.919752
P3	O5	1.595858
P3	O6	1.599700
O4	C14	1.217317
O5	C16	1.434856
O6	C17	1.435937
N7	C14	1.356586
N7	C8	1.459441
N7	C12	1.455175
C8	C13	1.526734
C8	H22	1.088634
C8	C9	1.531612
C9	H23	1.093922
C9	H24	1.092528
C9	C10	1.524111
C10	H26	1.094612
C10	H25	1.091718
C10	C11	1.523254
C11	H28	1.094124
C11	C12	1.522141
C11	H27	1.092242
C12	H29	1.095016
C12	H30	1.085971
C13	H32	1.090308
C13	H33	1.090246
C13	H31	1.089536
C14	C15	1.518681
C15	H35	1.090653
C15	H34	1.089718
C16	C18	1.514813
C16	H36	1.090658
C16	H37	1.092871
C17	H39	1.091919
C17	H38	1.092700
C17	C19	1.514616
C18	C20	1.521338
C18	H40	1.093843
C18	H41	1.093002
C19	H43	1.092843
C19	H42	1.092957
C19	C21	1.522264
C20	H45	1.089566
C20	H46	1.091387
C20	H44	1.088541
C21	H48	1.090026
C21	H49	1.091327
C21	H47	1.089745

Total SCF energy

	Value	Units
Total Energy	-1968.75934559	Eh
Nuclear Repulsion	2451.03056821	Eh
Electronic Energy	-4419.78991380	Eh
One Electron Energy	-7581.27360785	Eh
Two Electron Energy	3161.48369406	Eh
Potential Energy	-3931.58015875	Eh
Kinetic Energy	1962.82081316	Eh
Virial Ratio	2.00302551
Dispersion correction	-0.028905799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.39396	9.48097	-0.91299
y	-21.19720	20.70319	-0.49402
z	8.93319	-7.67149	1.26170
μ [Debye]			4.15294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.75934559	Eh
Final Single Point Energy	-1968.78825139
Nuclear Repulsion	2451.03056821	Eh
Dispersion correction	-0.028905799	Eh

Report data

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