isocarbophos_CONF44_gas

Title:	isocarbophos_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389699
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_CONF44_gas
S	-3.891801	-0.254039	0.824291
P	-2.109451	-0.780763	0.352719
O	2.946014	-0.078118	-0.408385
O	-0.905806	0.007352	1.115181
O	-1.654998	-0.504219	-1.161320
O	1.151160	-1.335261	0.004208
N	-1.790631	-2.372192	0.638327
C	3.764275	-1.237717	-0.639040
C	0.969512	1.055376	0.069763
C	-0.308051	1.128531	0.632269
C	1.662051	-0.250055	-0.104231
C	4.905670	-0.781106	-1.525788
C	4.248809	-1.806775	0.682205
C	1.577509	2.245594	-0.335891
C	-0.958242	2.345890	0.771732
C	0.931353	3.460283	-0.205524
C	-0.339526	3.508656	0.349510
C	-2.507746	-0.892263	-2.226598
H	3.170907	-1.990534	-1.163947
H	5.550867	-1.626967	-1.761968
H	4.540294	-0.368296	-2.465878
H	5.515317	-0.023969	-1.031037
H	3.420869	-2.137355	1.306966
H	4.830322	-1.068675	1.236031
H	4.890064	-2.669731	0.500380
H	2.567200	2.217232	-0.767442
H	-1.944646	2.364883	1.216401
H	1.420232	4.367735	-0.532390
H	-0.851384	4.455608	0.457990
H	-2.351704	-2.829780	1.336377
H	-0.825820	-2.669791	0.603640
H	-2.614189	-1.977544	-2.271675
H	-2.043966	-0.542224	-3.145493
H	-3.496373	-0.442108	-2.125156

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	1.917444
P2	N7	1.647988
P2	O5	1.604780
P2	O4	1.628261
O3	C11	1.330651
O3	C8	1.437853
O4	C10	1.359249
O5	C18	1.418652
O6	C11	1.204342
N7	H31	1.010262
N7	H30	1.005715
C8	C12	1.515783
C8	H19	1.092862
C8	C13	1.517988
C9	C11	1.487963
C9	C14	1.396723
C9	C10	1.397831
C10	C15	1.387141
C12	H21	1.089808
C12	H22	1.090736
C12	H20	1.089744
C13	H25	1.090395
C13	H24	1.090721
C13	H23	1.088620
C14	H26	1.080060
C14	C16	1.382021
C15	H27	1.082166
C15	C17	1.383151
C16	C17	1.387637
C16	H28	1.081348
C17	H29	1.081889
C18	H34	1.091015
C18	H33	1.087192
C18	H32	1.091420

Total SCF energy

	Value	Units
Total Energy	-1524.22199669	Eh
Nuclear Repulsion	1703.20319113	Eh
Electronic Energy	-3227.42518782	Eh
One Electron Energy	-5479.87129751	Eh
Two Electron Energy	2252.44610969	Eh
Potential Energy	-3043.68544582	Eh
Kinetic Energy	1519.46344913	Eh
Virial Ratio	2.00313173
Dispersion correction	-0.016040459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.49853	-20.83174	1.66679
y	-4.18349	4.01688	-0.16661
z	-8.41749	7.65959	-0.75791
μ [Debye]			4.67328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.22199669	Eh
Final Single Point Energy	-1524.23803715
Nuclear Repulsion	1703.20319113	Eh
Dispersion correction	-0.016040459	Eh

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