isocarbophos_CONF28_octanol

Title:	isocarbophos_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389676
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_CONF28_octanol
S	-3.619990	-0.136771	-0.493126
P	-1.910933	-0.709209	0.177718
O	2.575350	-0.115752	-0.228162
O	-1.161209	0.347452	1.167405
O	-0.737679	-0.886175	-0.902602
O	1.375962	-0.718844	1.561248
N	-1.958747	-2.110843	1.026253
C	3.394409	-1.308632	-0.170868
C	0.897717	1.337780	0.450884
C	-0.470002	1.438260	0.712607
C	1.619728	0.055212	0.667825
C	2.670955	-2.461008	-0.839813
C	4.693761	-0.959103	-0.861872
C	1.576655	2.469834	0.004350
C	-1.144022	2.634027	0.528253
C	0.912077	3.673317	-0.164731
C	-0.447821	3.753167	0.096765
C	-0.945182	-1.688306	-2.065277
H	3.592556	-1.549998	0.875834
H	2.456791	-2.237561	-1.886381
H	3.302032	-3.350064	-0.811721
H	1.736152	-2.711098	-0.338157
H	5.364007	-1.818296	-0.831986
H	5.199798	-0.128746	-0.368003
H	4.535205	-0.695248	-1.908946
H	2.637269	2.416092	-0.202054
H	-2.205371	2.688007	0.731350
H	1.456254	4.545787	-0.500564
H	-0.974431	4.688677	-0.039165
H	-1.127231	-2.417208	1.515959
H	-2.817034	-2.340265	1.504994
H	-0.090196	-1.529328	-2.717728
H	-1.853021	-1.392045	-2.593333
H	-1.009273	-2.745583	-1.805576

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	1.923173
P2	O4	1.630368
P2	O5	1.604660
P2	N7	1.639169
O3	C11	1.321073
O3	C8	1.448138
O4	C10	1.369113
O5	C18	1.427685
O6	C11	1.206975
N7	H30	1.012467
N7	H31	1.009200
C8	H19	1.092293
C8	C13	1.512605
C8	C12	1.516194
C9	C10	1.396156
C9	C11	1.487731
C9	C14	1.393519
C10	C15	1.384972
C12	H21	1.090627
C12	H20	1.091375
C12	H22	1.089982
C13	H23	1.090108
C13	H25	1.091386
C13	H24	1.090630
C14	C16	1.385144
C14	H26	1.081847
C15	H27	1.081954
C15	C17	1.386850
C16	H28	1.081719
C16	C17	1.387112
C17	H29	1.082116
C18	H32	1.087183
C18	H33	1.091231
C18	H34	1.090590

Solvation input


CPCM Dielectric	-0.02797052Eh
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	-1524.24175139	Eh
Nuclear Repulsion	1735.73497761	Eh
Electronic Energy	-3259.97672900	Eh
One Electron Energy	-5545.63693617	Eh
Two Electron Energy	2285.66020717	Eh
Potential Energy	-3043.65356807	Eh
Kinetic Energy	1519.41181668	Eh
Virial Ratio	2.00317882
Dispersion correction	-0.017868874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.60231	-18.67523	1.92708
y	-8.46330	7.74756	-0.71574
z	-8.93375	8.30211	-0.63164
μ [Debye]			5.46627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.24175139	Eh
Final Single Point Energy	-1524.25962027
CPCM Dielectric	-0.02797052	Eh
Nuclear Repulsion	1735.73497761	Eh
Dispersion correction	-0.017868874	Eh

Report data

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