isocarbophos_CONF60_gas

Title:	isocarbophos_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389689
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_CONF60_gas
S	-3.831996	0.582832	0.193963
P	-2.231946	-0.432221	-0.109484
O	2.959133	-0.196697	-0.346651
O	-0.971025	0.344282	-0.802718
O	-2.294069	-1.562438	-1.239378
O	1.112195	-1.340372	0.167259
N	-1.673250	-1.161426	1.259516
C	3.726313	-1.405823	-0.520042
C	1.072047	1.047589	0.203332
C	-0.259208	1.297329	-0.139735
C	1.684671	-0.292367	0.000742
C	3.490123	-1.976828	-1.906024
C	5.173786	-1.024026	-0.286972
C	1.822147	2.075002	0.774090
C	-0.826938	2.539993	0.106219
C	1.252268	3.306008	1.041920
C	-0.074234	3.534439	0.707216
C	-3.347438	-2.512331	-1.191580
H	3.412264	-2.133421	0.232357
H	4.099148	-2.870670	-2.042987
H	2.449602	-2.259919	-2.054985
H	3.771176	-1.258890	-2.677437
H	5.807781	-1.903866	-0.391630
H	5.325843	-0.622231	0.714737
H	5.510916	-0.281089	-1.010294
H	2.858907	1.900267	1.026157
H	-1.853467	2.717330	-0.183226
H	1.843145	4.086457	1.501024
H	-0.526979	4.496940	0.904216
H	-0.727271	-1.521355	1.256986
H	-1.998812	-0.798095	2.138715
H	-4.322660	-2.022979	-1.198829
H	-3.272291	-3.142535	-0.303654
H	-3.250372	-3.134005	-2.078081

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	1.919003
P2	O4	1.635069
P2	N7	1.648649
P2	O5	1.599347
O3	C11	1.324420
O3	C8	1.442434
O4	C10	1.361811
O5	C18	1.419214
O6	C11	1.205724
N7	H30	1.012142
N7	H31	1.005480
C8	C13	1.515014
C8	H19	1.092762
C8	C12	1.517491
C9	C10	1.397249
C9	C14	1.394271
C9	C11	1.487223
C10	C15	1.388173
C12	H22	1.090644
C12	H21	1.088583
C12	H20	1.090240
C13	H24	1.089946
C13	H23	1.089505
C13	H25	1.090324
C14	C16	1.382704
C14	H26	1.081176
C15	H27	1.081198
C15	C17	1.384443
C16	H28	1.081209
C16	C17	1.387017
C17	H29	1.081756
C18	H33	1.091429
C18	H34	1.087099
C18	H32	1.091135

Total SCF energy

	Value	Units
Total Energy	-1524.22375605	Eh
Nuclear Repulsion	1690.98923578	Eh
Electronic Energy	-3215.21299183	Eh
One Electron Energy	-5455.16208472	Eh
Two Electron Energy	2239.94909289	Eh
Potential Energy	-3043.69028203	Eh
Kinetic Energy	1519.46652597	Eh
Virial Ratio	2.00313086
Dispersion correction	-0.015885338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.95892	-19.18123	1.77769
y	-8.63219	8.28234	-0.34984
z	-2.18862	2.66746	0.47884
μ [Debye]			4.76332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.22375605	Eh
Final Single Point Energy	-1524.23964139
Nuclear Repulsion	1690.98923578	Eh
Dispersion correction	-0.015885338	Eh

Report data

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