isocarbophos_CONF49_octanol

Title:	isocarbophos_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389664
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_CONF49_octanol
S	-3.874286	0.364241	0.558443
P	-2.232099	-0.627281	0.375790
O	2.942162	-0.238619	-0.339487
O	-1.049355	0.084494	-0.499450
O	-2.335410	-1.982665	-0.472106
O	1.158865	-1.380159	0.370048
N	-1.516779	-0.999585	1.796595
C	3.783979	-1.418466	-0.372722
C	1.045794	1.000075	0.161103
C	-0.320957	1.160476	-0.079772
C	1.694223	-0.336478	0.076711
C	3.520955	-2.212741	-1.635818
C	5.206881	-0.911621	-0.290004
C	1.801540	2.126264	0.489533
C	-0.913571	2.411774	0.001487
C	1.208645	3.371571	0.603893
C	-0.148632	3.512319	0.353629
C	-2.923051	-2.003497	-1.774162
H	3.562670	-2.029394	0.505737
H	4.192844	-3.071214	-1.669302
H	2.501415	-2.594266	-1.681166
H	3.705691	-1.609902	-2.526641
H	5.894860	-1.757020	-0.274568
H	5.374106	-0.333898	0.619854
H	5.462366	-0.288469	-1.148776
H	2.861670	2.026438	0.678866
H	-1.965554	2.522835	-0.224195
H	1.807209	4.230662	0.874980
H	-0.617449	4.485262	0.421540
H	-0.652422	-1.525240	1.798440
H	-2.113013	-1.162712	2.593827
H	-2.257334	-1.556820	-2.513817
H	-3.879988	-1.479342	-1.788402
H	-3.088046	-3.047116	-2.031950

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	1.926981
P2	O4	1.634488
P2	O5	1.602082
P2	N7	1.633701
O3	C11	1.319147
O3	C8	1.449758
O4	C10	1.365442
O5	C18	1.428673
O6	C11	1.209101
N7	H30	1.011647
N7	H31	1.008803
C8	C13	1.512741
C8	H19	1.092658
C8	C12	1.515080
C9	C10	1.397053
C9	C11	1.487937
C9	C14	1.395464
C10	C15	1.386918
C12	H22	1.091379
C12	H21	1.089532
C12	H20	1.090657
C13	H23	1.090070
C13	H25	1.091366
C13	H24	1.090674
C14	C16	1.383977
C14	H26	1.081521
C15	H27	1.081635
C15	C17	1.385762
C16	H28	1.081575
C16	C17	1.387315
C17	H29	1.082136
C18	H32	1.090774
C18	H33	1.091178
C18	H34	1.087575

Solvation input


CPCM Dielectric	-0.02437729Eh
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	-1524.24179473	Eh
Nuclear Repulsion	1690.53019019	Eh
Electronic Energy	-3214.77198491	Eh
One Electron Energy	-5455.27956007	Eh
Two Electron Energy	2240.50757516	Eh
Potential Energy	-3043.64798018	Eh
Kinetic Energy	1519.40618545	Eh
Virial Ratio	2.00318257
Dispersion correction	-0.015911460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.32459	-19.97329	2.35130
y	-6.01850	5.84381	-0.17469
z	-6.50491	6.39164	-0.11327
μ [Debye]			5.99992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.24179473	Eh
Final Single Point Energy	-1524.25770619
CPCM Dielectric	-0.02437729	Eh
Nuclear Repulsion	1690.53019019	Eh
Dispersion correction	-0.015911460	Eh

Report data

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