isocarbophos_CONF54_gas

Title:	isocarbophos_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389692
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_CONF54_gas
S	-3.848303	0.347504	0.656356
P	-2.222352	-0.628356	0.363330
O	2.891109	-0.239156	-0.596956
O	-1.061100	0.124433	-0.510148
O	-2.355269	-1.938733	-0.549634
O	1.185092	-1.383167	0.278802
N	-1.441598	-1.086926	1.724885
C	3.668256	-1.437365	-0.785928
C	1.054961	0.999282	0.109556
C	-0.320930	1.170945	-0.054074
C	1.684796	-0.338057	-0.054107
C	4.649096	-1.129175	-1.898329
C	4.358784	-1.827634	0.508013
C	1.832828	2.104039	0.451857
C	-0.906604	2.413080	0.143245
C	1.250731	3.339395	0.671088
C	-0.119564	3.489333	0.516633
C	-3.016046	-1.882023	-1.805367
H	2.999379	-2.242726	-1.098972
H	4.134226	-0.843341	-2.815050
H	5.327344	-0.321732	-1.619645
H	5.250772	-2.011712	-2.114658
H	4.972790	-2.713877	0.345431
H	3.642561	-2.064114	1.293142
H	5.013332	-1.028628	0.859237
H	2.901979	1.989037	0.564080
H	-1.972162	2.525871	-0.002900
H	1.864836	4.183688	0.952548
H	-0.581873	4.454142	0.677483
H	-1.974173	-1.216763	2.566237
H	-0.550800	-1.558101	1.660454
H	-3.171440	-2.908352	-2.129832
H	-2.407774	-1.363793	-2.548657
H	-3.982396	-1.381140	-1.721773

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	1.918824
P2	O4	1.636509
P2	O5	1.602579
P2	N7	1.635144
O3	C11	1.326521
O3	C8	1.440615
O4	C10	1.360530
O5	C18	1.420108
O6	C11	1.205316
N7	H31	1.009791
N7	H30	1.004175
C8	C12	1.514749
C8	H19	1.092703
C8	C13	1.517703
C9	C10	1.396180
C9	C14	1.393820
C9	C11	1.487264
C10	C15	1.387389
C12	H20	1.089573
C12	H22	1.089809
C12	H21	1.090710
C13	H23	1.090350
C13	H25	1.090964
C13	H24	1.088727
C14	C16	1.383114
C14	H26	1.081158
C15	C17	1.384619
C15	H27	1.081431
C16	H28	1.081284
C16	C17	1.387100
C17	H29	1.081877
C18	H33	1.091346
C18	H34	1.091652
C18	H32	1.087555

Total SCF energy

	Value	Units
Total Energy	-1524.22350470	Eh
Nuclear Repulsion	1691.44095901	Eh
Electronic Energy	-3215.66446371	Eh
One Electron Energy	-5456.21452808	Eh
Two Electron Energy	2240.55006437	Eh
Potential Energy	-3043.68770738	Eh
Kinetic Energy	1519.46420268	Eh
Virial Ratio	2.00313222
Dispersion correction	-0.015863558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.74803	-20.97595	1.77208
y	-5.49815	5.31710	-0.18105
z	-5.30921	5.10198	-0.20723
μ [Debye]			4.55825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.2235047	Eh
Final Single Point Energy	-1524.23936825
Nuclear Repulsion	1691.44095901	Eh
Dispersion correction	-0.015863558	Eh

Report data

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