isocarbophos_CONF43_octanol

Title:	isocarbophos_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389669
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_CONF43_octanol
S	-3.930044	-0.044906	0.504946
P	-2.138128	-0.727958	0.318462
O	2.873742	-0.118338	-0.401846
O	-0.998756	0.077829	1.161251
O	-1.488165	-0.598482	-1.140676
O	1.138499	-1.322649	0.307661
N	-1.976415	-2.290695	0.775675
C	3.694991	-1.292525	-0.601931
C	0.951427	1.063982	0.161383
C	-0.342287	1.176920	0.684325
C	1.635616	-0.253752	0.042911
C	4.712705	-0.915198	-1.655653
C	4.335728	-1.704324	0.708175
C	1.591483	2.235456	-0.253950
C	-0.968114	2.410433	0.784000
C	0.968478	3.466852	-0.163856
C	-0.313820	3.554137	0.358600
C	-2.166428	-1.137735	-2.274590
H	3.066789	-2.102348	-0.979647
H	4.230980	-0.623429	-2.589522
H	5.352503	-0.095604	-1.323904
H	5.351834	-1.772229	-1.868648
H	3.596057	-1.983014	1.458528
H	4.955673	-0.902812	1.113434
H	4.976565	-2.571326	0.543415
H	2.590973	2.189233	-0.661431
H	-1.962986	2.468942	1.205644
H	1.485869	4.356302	-0.497170
H	-0.808415	4.513387	0.437944
H	-2.639250	-2.662983	1.437815
H	-1.053282	-2.698847	0.840646
H	-3.211823	-0.827054	-2.300347
H	-2.115277	-2.226471	-2.276587
H	-1.661916	-0.753817	-3.157261

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	1.926733
P2	O5	1.602592
P2	N7	1.636258
P2	O4	1.630262
O3	C11	1.322536
O3	C8	1.446789
O4	C10	1.366167
O5	C18	1.427093
O6	C11	1.208205
N7	H31	1.011427
N7	H30	1.008156
C8	C12	1.512762
C8	H19	1.092301
C8	C13	1.515421
C9	C10	1.399971
C9	C11	1.489488
C9	C14	1.398043
C10	C15	1.386776
C12	H22	1.090117
C12	H20	1.090550
C12	H21	1.091390
C13	H24	1.091324
C13	H25	1.090647
C13	H23	1.089867
C14	C16	1.382964
C14	H26	1.080351
C15	H27	1.082117
C15	C17	1.384603
C16	H28	1.081625
C16	C17	1.387396
C17	H29	1.082165
C18	H33	1.089939
C18	H32	1.090888
C18	H34	1.086754

Solvation input


CPCM Dielectric	-0.02479383Eh
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	-1524.24021390	Eh
Nuclear Repulsion	1704.07556804	Eh
Electronic Energy	-3228.31578194	Eh
One Electron Energy	-5482.63043581	Eh
Two Electron Energy	2254.31465387	Eh
Potential Energy	-3043.65406372	Eh
Kinetic Energy	1519.41384982	Eh
Virial Ratio	2.00317646
Dispersion correction	-0.016104624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.00736	-20.81887	2.18849
y	-5.22667	4.79448	-0.43219
z	-8.40491	7.48972	-0.91519
μ [Debye]			6.12877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.2402139	Eh
Final Single Point Energy	-1524.25631853
CPCM Dielectric	-0.02479383	Eh
Nuclear Repulsion	1704.07556804	Eh
Dispersion correction	-0.016104624	Eh

Report data

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