isocarbophos_CONF46_gas

Title:	isocarbophos_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389698
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_CONF46_gas
S	-3.831215	0.334242	0.599052
P	-2.209792	-0.657207	0.332759
O	2.978301	-0.211130	-0.319057
O	-1.014922	0.080532	-0.509910
O	-2.340480	-1.958966	-0.593942
O	1.211410	-1.368956	0.399804
N	-1.466448	-1.132140	1.708359
C	3.794550	-1.397779	-0.379828
C	1.061215	1.009353	0.178177
C	-0.308335	1.151793	-0.059659
C	1.723751	-0.319954	0.098363
C	3.533749	-2.145569	-1.674052
C	5.229913	-0.928795	-0.257396
C	1.801645	2.141119	0.518327
C	-0.920994	2.391221	0.060049
C	1.190678	3.373329	0.661869
C	-0.171801	3.494224	0.431986
C	-2.991399	-1.888260	-1.853873
H	3.545045	-2.040926	0.467831
H	2.503078	-2.489782	-1.740681
H	3.749599	-1.517294	-2.539276
H	4.178900	-3.022969	-1.728613
H	5.507754	-0.274461	-1.084521
H	5.901031	-1.787395	-0.269825
H	5.395520	-0.391332	0.676239
H	2.865265	2.051141	0.688920
H	-1.979142	2.480749	-0.143743
H	1.776641	4.237347	0.943365
H	-0.657079	4.455930	0.532507
H	-0.565217	-1.585867	1.665915
H	-2.019651	-1.275338	2.534097
H	-3.149425	-2.911004	-2.188633
H	-2.375234	-1.366545	-2.588358
H	-3.955970	-1.383344	-1.773615

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	1.919087
P2	O4	1.637701
P2	O5	1.603256
P2	N7	1.634135
O3	C11	1.326642
O3	C8	1.441559
O4	C10	1.359997
O5	C18	1.419902
O6	C11	1.205722
N7	H30	1.009895
N7	H31	1.004182
C8	C13	1.514993
C8	H19	1.092894
C8	C12	1.517308
C9	C10	1.397327
C9	C14	1.394573
C9	C11	1.487408
C10	C15	1.387755
C12	H21	1.090841
C12	H20	1.088671
C12	H22	1.090425
C13	H23	1.090635
C13	H25	1.089939
C13	H24	1.089838
C14	C16	1.382833
C14	H26	1.080965
C15	H27	1.081306
C15	C17	1.384284
C16	H28	1.081258
C16	C17	1.387015
C17	H29	1.081886
C18	H33	1.091473
C18	H34	1.091686
C18	H32	1.087677

Total SCF energy

	Value	Units
Total Energy	-1524.22376150	Eh
Nuclear Repulsion	1692.09754393	Eh
Electronic Energy	-3216.32130543	Eh
One Electron Energy	-5457.54727050	Eh
Two Electron Energy	2241.22596507	Eh
Potential Energy	-3043.68079508	Eh
Kinetic Energy	1519.45703358	Eh
Virial Ratio	2.00313713
Dispersion correction	-0.015832900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.02436	-20.27731	1.74704
y	-5.63153	5.47714	-0.15438
z	-6.61728	6.45951	-0.15777
μ [Debye]			4.47594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.2237615	Eh
Final Single Point Energy	-1524.2395944
Nuclear Repulsion	1692.09754393	Eh
Dispersion correction	-0.015832900	Eh

Report data

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