isocarbophos_CONF65_octanol

Title:	isocarbophos_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389657
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_CONF65_octanol
S	-0.932760	-0.939748	2.016104
P	-1.567004	-0.930756	0.201788
O	1.724075	-0.557448	-0.407851
O	-0.827125	0.119115	-0.805587
O	-3.078327	-0.432324	-0.024001
O	3.205438	1.105652	-0.380433
N	-1.505038	-2.379249	-0.569409
C	2.777366	-1.545958	-0.533661
C	0.919947	1.664036	-0.207258
C	-0.431621	1.369376	-0.415329
C	2.061604	0.713397	-0.341555
C	3.381988	-1.838615	0.825018
C	2.146453	-2.773152	-1.152640
C	1.259101	2.978087	0.126867
C	-1.397063	2.360826	-0.296813
C	0.300170	3.963002	0.263065
C	-1.033825	3.651709	0.044148
C	-4.139392	-1.053867	0.701923
H	3.542577	-1.157101	-1.209072
H	4.134352	-2.622138	0.726651
H	3.872347	-0.968000	1.259273
H	2.620756	-2.191586	1.522950
H	2.927195	-3.497797	-1.384518
H	1.628108	-2.538113	-2.082794
H	1.446868	-3.255451	-0.468485
H	2.298749	3.226712	0.289094
H	-2.434390	2.122614	-0.489381
H	0.593434	4.969394	0.529332
H	-1.796536	4.414183	0.132842
H	-1.774722	-2.426826	-1.544225
H	-0.739443	-2.995999	-0.341165
H	-4.008673	-0.928715	1.777681
H	-4.210195	-2.117662	0.470068
H	-5.060174	-0.562744	0.395956

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	1.922001
P2	N7	1.642168
P2	O5	1.607331
P2	O4	1.632316
O3	C11	1.316574
O3	C8	1.449966
O4	C10	1.368166
O5	C18	1.427985
O6	C11	1.209848
N7	H31	1.009263
N7	H30	1.012551
C8	H19	1.092217
C8	C13	1.512346
C8	C12	1.515660
C9	C14	1.397639
C9	C11	1.491687
C9	C10	1.398876
C10	C15	1.388920
C12	H20	1.090704
C12	H22	1.091408
C12	H21	1.089495
C13	H25	1.090917
C13	H24	1.090464
C13	H23	1.090154
C14	H26	1.081203
C14	C16	1.381360
C15	H27	1.081607
C15	C17	1.383682
C16	H28	1.081539
C16	C17	1.387217
C17	H29	1.082110
C18	H34	1.087500
C18	H33	1.091068
C18	H32	1.090874

Solvation input


CPCM Dielectric	-0.02981541Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1524.23993648	Eh
Nuclear Repulsion	1739.61049178	Eh
Electronic Energy	-3263.85042826	Eh
One Electron Energy	-5553.40578980	Eh
Two Electron Energy	2289.55536154	Eh
Potential Energy	-3043.64218332	Eh
Kinetic Energy	1519.40224684	Eh
Virial Ratio	2.00318394
Dispersion correction	-0.017821975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.76925	-6.29555	-1.52631
y	-9.75476	8.53844	-1.21632
z	-1.86725	0.56152	-1.30573
μ [Debye]			5.96862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.23993648	Eh
Final Single Point Energy	-1524.25775846
CPCM Dielectric	-0.02981541	Eh
Nuclear Repulsion	1739.61049178	Eh
Dispersion correction	-0.017821975	Eh

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