isocarbophos_CONF76_gas

Title:	isocarbophos_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389680
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_CONF76_gas
S	-0.882912	-1.325376	1.744382
P	-1.506685	-1.020312	-0.037870
O	1.793609	-0.552398	-0.361866
O	-0.714491	0.067738	-0.944663
O	-2.988868	-0.411737	-0.187807
O	2.939896	0.847164	0.945573
N	-1.531647	-2.369888	-0.996423
C	2.789038	-1.578434	-0.204200
C	0.861760	1.574096	0.089522
C	-0.386220	1.312942	-0.480641
C	1.968239	0.590159	0.283770
C	2.072271	-2.903299	-0.372011
C	3.896917	-1.380481	-1.222380
C	1.125595	2.877207	0.514089
C	-1.325814	2.324696	-0.624310
C	0.196104	3.888620	0.370169
C	-1.033722	3.610243	-0.206774
C	-4.048746	-0.969938	0.577577
H	3.205233	-1.518839	0.803827
H	1.628881	-2.989104	-1.366207
H	2.779249	-3.724035	-0.252020
H	1.293475	-3.017112	0.382961
H	4.415247	-0.434714	-1.071089
H	3.503159	-1.403502	-2.239731
H	4.633864	-2.178957	-1.129634
H	2.085406	3.084583	0.965939
H	-2.282740	2.093510	-1.071034
H	0.431475	4.890007	0.703341
H	-1.771368	4.392239	-0.329026
H	-1.719238	-2.262338	-1.982060
H	-0.827590	-3.062270	-0.799304
H	-3.852385	-0.877743	1.646500
H	-4.202102	-2.023244	0.334077
H	-4.947807	-0.412402	0.324778

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	1.912741
P2	N7	1.655537
P2	O5	1.609258
P2	O4	1.622867
O3	C11	1.323925
O3	C8	1.438224
O4	C10	1.368799
O5	C18	1.421528
O6	C11	1.203392
N7	H30	1.009078
N7	H31	1.006948
C8	C13	1.517653
C8	H19	1.092194
C8	C12	1.515646
C9	C11	1.493372
C9	C14	1.395695
C9	C10	1.396689
C10	C15	1.388209
C12	H21	1.089873
C12	H20	1.091963
C12	H22	1.090623
C13	H23	1.089050
C13	H24	1.091136
C13	H25	1.090530
C14	H26	1.080930
C14	C16	1.381167
C15	H27	1.081072
C15	C17	1.382854
C16	H28	1.081286
C16	C17	1.386661
C17	H29	1.081936
C18	H34	1.087688
C18	H33	1.091908
C18	H32	1.090713

Total SCF energy

	Value	Units
Total Energy	-1524.21860216	Eh
Nuclear Repulsion	1749.32098505	Eh
Electronic Energy	-3273.53958720	Eh
One Electron Energy	-5572.04513170	Eh
Two Electron Energy	2298.50554450	Eh
Potential Energy	-3043.69161498	Eh
Kinetic Energy	1519.47301282	Eh
Virial Ratio	2.00312318
Dispersion correction	-0.017891252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.58308	-6.56864	-0.98556
y	-7.66236	7.17840	-0.48396
z	-5.36149	4.05135	-1.31015
μ [Debye]			4.34494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.21860216	Eh
Final Single Point Energy	-1524.23649341
Nuclear Repulsion	1749.32098505	Eh
Dispersion correction	-0.017891252	Eh

Report data

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