isocarbophos_CONF43_gas

Title:	isocarbophos_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389700
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_CONF43_gas
S	-3.933193	-0.170935	0.347664
P	-2.111164	-0.762389	0.280209
O	2.821436	-0.134936	-0.419560
O	-1.043428	0.085899	1.167440
O	-1.381518	-0.649481	-1.144881
O	1.167977	-1.311204	0.503219
N	-1.886830	-2.316370	0.783141
C	3.632310	-1.308872	-0.592700
C	0.934009	1.063367	0.227468
C	-0.374695	1.177353	0.708435
C	1.617616	-0.256786	0.135160
C	4.575108	-1.003914	-1.739449
C	4.370587	-1.632183	0.693540
C	1.587930	2.232307	-0.169568
C	-1.006731	2.410355	0.773287
C	0.964243	3.463937	-0.101851
C	-0.337328	3.551582	0.369625
C	-2.060243	-1.075709	-2.315948
H	2.986292	-2.147839	-0.862705
H	4.029057	-0.766673	-2.652191
H	5.231193	-0.164996	-1.503335
H	5.203336	-1.871044	-1.942665
H	3.683634	-1.861328	1.506437
H	5.007299	-0.800438	0.998477
H	5.008801	-2.503715	0.544465
H	2.600438	2.175442	-0.540467
H	-2.021309	2.458014	1.145815
H	1.493457	4.353099	-0.416009
H	-0.835286	4.510588	0.423289
H	-2.579916	-2.695619	1.405636
H	-0.939291	-2.612035	0.972785
H	-2.997081	-0.532864	-2.447791
H	-2.271652	-2.146241	-2.283468
H	-1.399971	-0.869257	-3.155022

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	1.916809
P2	N7	1.648673
P2	O5	1.604996
P2	O4	1.626909
O3	C11	1.331069
O3	C8	1.437226
O4	C10	1.359839
O5	C18	1.419062
O6	C11	1.203927
N7	H31	1.010551
N7	H30	1.005832
C8	C12	1.515553
C8	H19	1.092752
C8	C13	1.517892
C9	C10	1.398938
C9	C14	1.397022
C9	C11	1.489511
C10	C15	1.387072
C12	H22	1.089900
C12	H20	1.089749
C12	H21	1.090862
C13	H24	1.090958
C13	H25	1.090463
C13	H23	1.088675
C14	C16	1.382202
C14	H26	1.079802
C15	H27	1.081858
C15	C17	1.383272
C16	H28	1.081375
C16	C17	1.387104
C17	H29	1.081912
C18	H32	1.090747
C18	H34	1.087486
C18	H33	1.091690

Total SCF energy

	Value	Units
Total Energy	-1524.22154490	Eh
Nuclear Repulsion	1709.07042591	Eh
Electronic Energy	-3233.29197081	Eh
One Electron Energy	-5491.60059263	Eh
Two Electron Energy	2258.30862181	Eh
Potential Energy	-3043.68209689	Eh
Kinetic Energy	1519.46055199	Eh
Virial Ratio	2.00313334
Dispersion correction	-0.016162256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.01196	-21.36211	1.64985
y	-4.70510	4.49472	-0.21037
z	-8.48996	7.86482	-0.62514
μ [Debye]			4.51630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.2215449	Eh
Final Single Point Energy	-1524.23770715
Nuclear Repulsion	1709.07042591	Eh
Dispersion correction	-0.016162256	Eh

Report data

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