isocarbophos_CONF84_gas

Title:	isocarbophos_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389677
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_CONF84_gas
S	-3.274185	-0.295472	1.228901
P	-1.478934	-0.764936	0.741147
O	1.795106	-0.628328	-0.171452
O	-0.784046	0.113691	-0.447585
O	-1.293840	-2.216826	0.080218
O	3.051368	0.751397	-1.405115
N	-0.404211	-0.685680	1.973934
C	2.608008	-1.772216	-0.498833
C	1.078086	1.600216	-0.409293
C	-0.288780	1.370360	-0.243173
C	2.074974	0.544107	-0.737305
C	2.464329	-2.738384	0.659378
C	2.141117	-2.371374	-1.812189
C	1.552977	2.907028	-0.310605
C	-1.150727	2.419815	0.043085
C	0.703668	3.952103	0.000073
C	-0.649613	3.703193	0.178067
C	-2.187999	-2.682076	-0.922119
H	3.649085	-1.453229	-0.586848
H	2.804414	-2.293733	1.595935
H	1.430195	-3.065139	0.777853
H	3.074714	-3.623107	0.479642
H	2.731995	-3.257258	-2.046779
H	2.257111	-1.671004	-2.638094
H	1.093727	-2.668196	-1.748566
H	2.606526	3.091764	-0.470617
H	-2.208529	2.222702	0.152932
H	1.092418	4.956800	0.092609
H	-1.326053	4.514403	0.412206
H	0.579355	-0.850398	1.833890
H	-0.746446	-0.727782	2.916998
H	-3.226403	-2.513973	-0.632420
H	-2.014666	-3.750231	-1.031055
H	-1.999290	-2.190325	-1.877788

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	1.918652
P2	N7	1.637399
P2	O5	1.605949
P2	O4	1.633383
O3	C11	1.331585
O3	C8	1.440995
O4	C10	1.366122
O5	C18	1.421498
O6	C11	1.200952
N7	H31	1.004125
N7	H30	1.007048
C8	C13	1.517195
C8	C12	1.515116
C8	H19	1.092401
C9	C14	1.393922
C9	C11	1.488873
C9	C10	1.395977
C10	C15	1.387895
C12	H22	1.089775
C12	H20	1.091106
C12	H21	1.090980
C13	H24	1.089078
C13	H25	1.090494
C13	H23	1.090394
C14	H26	1.081525
C14	C16	1.382038
C15	H27	1.081603
C15	C17	1.384339
C16	C17	1.387446
C16	H28	1.081252
C17	H29	1.081875
C18	H33	1.087597
C18	H32	1.091085
C18	H34	1.091207

Total SCF energy

	Value	Units
Total Energy	-1524.22029452	Eh
Nuclear Repulsion	1747.45421555	Eh
Electronic Energy	-3271.67451007	Eh
One Electron Energy	-5567.73636188	Eh
Two Electron Energy	2296.06185181	Eh
Potential Energy	-3043.68480152	Eh
Kinetic Energy	1519.46450701	Eh
Virial Ratio	2.00312991
Dispersion correction	-0.018550027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.74640	-10.08895	0.65745
y	-11.57548	10.92600	-0.64948
z	-3.67806	4.01905	0.34098
μ [Debye]			2.50381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.22029452	Eh
Final Single Point Energy	-1524.23884454
Nuclear Repulsion	1747.45421555	Eh
Dispersion correction	-0.018550027	Eh

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