isocarbophos_CONF55_gas

Title:	isocarbophos_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389691
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_CONF55_gas
S	-3.844284	0.349699	0.661995
P	-2.221062	-0.629121	0.364766
O	2.896985	-0.237364	-0.601076
O	-1.059178	0.120170	-0.509845
O	-2.360127	-1.938716	-0.548600
O	1.189926	-1.383078	0.270602
N	-1.438017	-1.089794	1.724668
C	3.677341	-1.433886	-0.786588
C	1.057909	0.999269	0.100615
C	-0.318842	1.168681	-0.058510
C	1.689442	-0.337526	-0.061192
C	4.665618	-1.121577	-1.891305
C	4.359728	-1.826192	0.511079
C	1.835241	2.106264	0.437165
C	-0.905610	2.410400	0.138172
C	1.252272	3.341428	0.654971
C	-0.118856	3.488809	0.505776
C	-3.039440	-1.884240	-1.794565
H	3.012057	-2.239685	-1.106218
H	5.339433	-0.312539	-1.606502
H	5.271521	-2.002027	-2.104210
H	4.156914	-0.835951	-2.811529
H	5.008564	-1.025907	0.869922
H	4.978468	-2.709375	0.349701
H	3.638756	-2.068308	1.290057
H	2.905010	1.993399	0.545387
H	-1.971888	2.521308	-0.003951
H	1.866246	4.187435	0.931498
H	-0.582130	4.453210	0.666239
H	-0.548678	-1.563339	1.657174
H	-1.971194	-1.226073	2.564741
H	-2.446117	-1.359839	-2.545584
H	-4.008076	-1.390678	-1.695766
H	-3.191759	-2.911067	-2.118976

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	1.918667
P2	O4	1.635957
P2	O5	1.602690
P2	N7	1.635455
O3	C11	1.326525
O3	C8	1.440498
O4	C10	1.360579
O5	C18	1.420163
O6	C11	1.205314
N7	H30	1.009814
N7	H31	1.004277
C8	C12	1.514803
C8	H19	1.092739
C8	C13	1.517727
C9	C10	1.396232
C9	C14	1.393897
C9	C11	1.487292
C10	C15	1.387388
C12	H22	1.089575
C12	H21	1.089789
C12	H20	1.090725
C13	H24	1.090364
C13	H23	1.090969
C13	H25	1.088682
C14	C16	1.383084
C14	H26	1.081137
C15	C17	1.384587
C15	H27	1.081410
C16	H28	1.081277
C16	C17	1.387073
C17	H29	1.081869
C18	H32	1.091356
C18	H33	1.091614
C18	H34	1.087574

Total SCF energy

	Value	Units
Total Energy	-1524.22348931	Eh
Nuclear Repulsion	1691.02115975	Eh
Electronic Energy	-3215.24464906	Eh
One Electron Energy	-5455.37925293	Eh
Two Electron Energy	2240.13460387	Eh
Potential Energy	-3043.68775304	Eh
Kinetic Energy	1519.46426372	Eh
Virial Ratio	2.00313217
Dispersion correction	-0.015845824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.71082	-20.95104	1.75978
y	-5.49093	5.30613	-0.18480
z	-5.27229	5.06428	-0.20801
μ [Debye]			4.52856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.22348931	Eh
Final Single Point Energy	-1524.23933514
Nuclear Repulsion	1691.02115975	Eh
Dispersion correction	-0.015845824	Eh

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