isocarbophos_CONF82_gas

Title:	isocarbophos_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389678
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H16NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
isocarbophos_CONF82_gas
S	-3.362605	-0.186609	0.683166
P	-1.553059	-0.810089	0.654844
O	1.908123	-0.587585	0.014741
O	-0.398782	0.175438	1.235544
O	-0.917425	-1.088121	-0.793283
O	2.171752	0.408891	-1.968533
N	-1.305685	-2.186728	1.536847
C	2.696786	-1.714158	-0.403319
C	0.865336	1.500651	-0.332094
C	-0.121267	1.380332	0.647209
C	1.700284	0.385157	-0.861948
C	4.172052	-1.417256	-0.204631
C	2.227539	-2.898352	0.418262
C	1.089460	2.759627	-0.888283
C	-0.855919	2.483679	1.055120
C	0.374543	3.867145	-0.472196
C	-0.600359	3.726981	0.504103
C	-1.693779	-1.659041	-1.837133
H	2.506654	-1.910840	-1.460913
H	4.496861	-0.577730	-0.817093
H	4.390016	-1.192165	0.840287
H	4.767821	-2.284272	-0.492069
H	1.177918	-3.119984	0.223340
H	2.364948	-2.721722	1.486682
H	2.803752	-3.784786	0.153229
H	1.840201	2.858882	-1.660067
H	-1.628210	2.353536	1.800625
H	0.574855	4.835250	-0.910156
H	-1.173363	4.583978	0.831721
H	-0.362969	-2.438541	1.794424
H	-1.990054	-2.384639	2.247566
H	-1.075755	-1.637483	-2.731464
H	-2.604460	-1.084898	-2.009623
H	-1.961841	-2.692273	-1.609751

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	P2	1.914154
P2	O4	1.625063
P2	O5	1.605741
P2	N7	1.653559
O3	C11	1.325899
O3	C8	1.437334
O4	C10	1.369278
O5	C18	1.420668
O6	C11	1.203069
N7	H30	1.009192
N7	H31	1.006306
C8	C12	1.517906
C8	H19	1.092401
C8	C13	1.515752
C9	C11	1.490708
C9	C14	1.394489
C9	C10	1.395312
C10	C15	1.386896
C12	H21	1.090884
C12	H22	1.090540
C12	H20	1.088767
C13	H25	1.089967
C13	H24	1.091605
C13	H23	1.090330
C14	H26	1.081256
C14	C16	1.382328
C15	H27	1.081272
C15	C17	1.383738
C16	H28	1.081278
C16	C17	1.386809
C17	H29	1.081717
C18	H32	1.087312
C18	H33	1.090290
C18	H34	1.091388

Total SCF energy

	Value	Units
Total Energy	-1524.21925318	Eh
Nuclear Repulsion	1752.65006831	Eh
Electronic Energy	-3276.86932148	Eh
One Electron Energy	-5578.41799797	Eh
Two Electron Energy	2301.54867649	Eh
Potential Energy	-3043.69129350	Eh
Kinetic Energy	1519.47204033	Eh
Virial Ratio	2.00312425
Dispersion correction	-0.018097582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.64345	-13.98116	0.66229
y	-10.32384	9.48465	-0.83919
z	-3.21330	3.71049	0.49719
μ [Debye]			2.99680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.21925318	Eh
Final Single Point Energy	-1524.23735076
Nuclear Repulsion	1752.65006831	Eh
Dispersion correction	-0.018097582	Eh

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