isocarbophos_CONF53_gas

Title:	isocarbophos_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389693
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_CONF53_gas
S	-3.924040	-0.287264	0.704714
P	-2.126301	-0.792429	0.269342
O	2.997659	-0.059673	-0.087376
O	-0.948971	-0.034172	1.099834
O	-1.619844	-0.451633	-1.214361
O	1.173633	-1.336474	0.044660
N	-1.812473	-2.392885	0.501309
C	3.846545	-1.205342	-0.272250
C	0.972371	1.049560	0.192828
C	-0.337479	1.103112	0.675475
C	1.687393	-0.247231	0.047293
C	3.835565	-1.639786	-1.726519
C	5.224962	-0.787855	0.198080
C	1.593092	2.249553	-0.159772
C	-1.005458	2.312789	0.796117
C	0.927686	3.456512	-0.055111
C	-0.373425	3.486324	0.426243
C	-2.433971	-0.784058	-2.327464
H	3.477816	-2.021610	0.353914
H	4.501772	-2.492334	-1.862078
H	2.841364	-1.943950	-2.049654
H	4.184372	-0.836988	-2.377678
H	5.621281	0.030152	-0.404869
H	5.913919	-1.628291	0.114972
H	5.210372	-0.469565	1.240223
H	2.607614	2.234995	-0.530193
H	-2.016000	2.317945	1.183317
H	1.425409	4.372402	-0.342617
H	-0.899460	4.427323	0.517544
H	-0.846731	-2.689384	0.489757
H	-2.401833	-2.884605	1.151029
H	-2.516988	-1.866345	-2.445733
H	-1.951543	-0.365251	-3.208191
H	-3.434569	-0.359099	-2.226547

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	1.917448
P2	N7	1.647348
P2	O5	1.604374
P2	O4	1.628121
O3	C11	1.330455
O3	C8	1.437826
O4	C10	1.359198
O5	C18	1.418558
O6	C11	1.204328
N7	H30	1.010298
N7	H31	1.005619
C8	C13	1.515104
C8	H19	1.092857
C8	C12	1.517814
C9	C14	1.396282
C9	C11	1.487986
C9	C10	1.396969
C10	C15	1.387108
C12	H22	1.090944
C12	H21	1.088746
C12	H20	1.090434
C13	H25	1.089763
C13	H23	1.090757
C13	H24	1.089909
C14	H26	1.080129
C14	C16	1.382197
C15	H27	1.082195
C15	C17	1.383278
C16	C17	1.387617
C16	H28	1.081315
C17	H29	1.081909
C18	H34	1.091774
C18	H33	1.088033
C18	H32	1.091890

Total SCF energy

	Value	Units
Total Energy	-1524.22198871	Eh
Nuclear Repulsion	1703.11932610	Eh
Electronic Energy	-3227.34131481	Eh
One Electron Energy	-5479.69429811	Eh
Two Electron Energy	2252.35298331	Eh
Potential Energy	-3043.68688596	Eh
Kinetic Energy	1519.46489726	Eh
Virial Ratio	2.00313077
Dispersion correction	-0.016063548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.50520	-20.82055	1.68465
y	-3.55591	3.41496	-0.14095
z	-9.94013	9.23652	-0.70361
μ [Debye]			4.65432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.22198871	Eh
Final Single Point Energy	-1524.23805225
Nuclear Repulsion	1703.1193261	Eh
Dispersion correction	-0.016063548	Eh

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