isocarbophos_CONF73_gas

Title:	isocarbophos_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389682
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_CONF73_gas
S	-3.917265	0.603016	0.134662
P	-2.351230	-0.453585	-0.148627
O	2.888756	-0.232490	-0.346486
O	-1.036463	0.296237	-0.799183
O	-2.548067	-1.556453	-1.285028
O	1.045915	-1.366012	0.199000
N	-1.771649	-1.185888	1.210814
C	3.652485	-1.445518	-0.510325
C	1.003966	1.020763	0.196350
C	-0.329234	1.260043	-0.149593
C	1.618110	-0.318896	0.012905
C	3.396029	-2.039773	-1.882981
C	5.103449	-1.061258	-0.306442
C	1.753791	2.057982	0.750884
C	-0.898581	2.505388	0.080126
C	1.181104	3.290732	1.002241
C	-0.146979	3.509379	0.665923
C	-1.619434	-2.609028	-1.501037
H	3.349071	-2.159563	0.259482
H	4.005050	-2.934414	-2.014712
H	2.354192	-2.328995	-2.011448
H	3.662527	-1.334119	-2.670912
H	5.734924	-1.943695	-0.406171
H	5.271676	-0.643195	0.685853
H	5.429641	-0.330929	-1.047784
H	2.791556	1.888920	1.003730
H	-1.925715	2.677086	-0.209970
H	1.770074	4.079431	1.449624
H	-0.602329	4.473204	0.850133
H	-0.795229	-1.438012	1.275686
H	-2.241959	-0.989151	2.076491
H	-0.678981	-2.238951	-1.909937
H	-2.078376	-3.284947	-2.218543
H	-1.415236	-3.158123	-0.580366

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	1.910268
P2	O4	1.647443
P2	N7	1.649322
P2	O5	1.595766
O3	C11	1.323317
O3	C8	1.442762
O4	C10	1.360537
O5	C18	1.420188
O6	C11	1.207680
N7	H30	1.010530
N7	H31	1.004636
C8	C13	1.514767
C8	H19	1.092942
C8	C12	1.517595
C9	C10	1.397982
C9	C14	1.394836
C9	C11	1.485096
C10	C15	1.388456
C12	H22	1.090781
C12	H21	1.088842
C12	H20	1.090249
C13	H24	1.089829
C13	H23	1.089680
C13	H25	1.090582
C14	C16	1.382325
C14	H26	1.081420
C15	H27	1.081037
C15	C17	1.384219
C16	H28	1.081242
C16	C17	1.387343
C17	H29	1.081774
C18	H34	1.091255
C18	H32	1.090233
C18	H33	1.087340

Total SCF energy

	Value	Units
Total Energy	-1524.22166255	Eh
Nuclear Repulsion	1702.43548343	Eh
Electronic Energy	-3226.65714597	Eh
One Electron Energy	-5477.79232662	Eh
Two Electron Energy	2251.13518065	Eh
Potential Energy	-3043.67297101	Eh
Kinetic Energy	1519.45130846	Eh
Virial Ratio	2.00313952
Dispersion correction	-0.016964370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.10356	-23.55130	2.55226
y	-9.08598	8.67277	-0.41322
z	-2.86254	3.27667	0.41414
μ [Debye]			6.65557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.22166255	Eh
Final Single Point Energy	-1524.23862692
Nuclear Repulsion	1702.43548343	Eh
Dispersion correction	-0.016964370	Eh

Report data

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