Famphur_CONF20_octanol

Title:	Famphur_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383776
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H16NO5PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Famphur_CONF20_octanol
S	-3.657096	0.060780	-0.755951
S	4.847828	-0.015116	1.210328
P	3.246943	0.080993	0.170871
O	1.931561	-0.016050	1.107756
O	-3.952953	1.377968	-1.293641
O	-3.911067	-1.120578	-1.562750
O	2.928729	1.413500	-0.636934
O	3.060814	-1.023158	-0.965950
N	-4.535927	-0.104686	0.636097
C	-1.952283	0.041756	-0.273499
C	-1.328181	1.235721	0.068046
C	-1.277268	-1.169107	-0.180387
C	0.650051	0.006761	0.608645
C	-0.017789	1.217851	0.512494
C	0.034774	-1.185936	0.261598
C	-4.490641	1.022270	1.558603
C	-4.444879	-1.398860	1.300552
C	3.881555	1.961432	-1.555976
C	3.529688	-2.364076	-0.792435
H	-1.846375	2.181541	-0.012516
H	-1.754511	-2.100036	-0.455212
H	0.475020	2.139841	0.790560
H	0.567273	-2.124115	0.348096
H	-4.666587	1.960971	1.040887
H	-3.546333	1.084801	2.109353
H	-5.294258	0.891905	2.281797
H	-4.593680	-2.213544	0.597523
H	-5.245809	-1.450922	2.036610
H	-3.494010	-1.542366	1.824348
H	3.991512	1.323128	-2.432566
H	4.853496	2.097841	-1.080141
H	3.496894	2.930281	-1.863514
H	4.596032	-2.378715	-0.566388
H	3.355713	-2.877448	-1.734807
H	2.986576	-2.877454	0.001742

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	C10	1.771866
S1	O5	1.453144
S1	N9	1.654545
S1	O6	1.452939
S2	P3	1.911162
P3	O7	1.590404
P3	O4	1.617838
P3	O8	1.595668
O4	C13	1.375464
O7	C18	1.432740
O8	C19	1.431087
N9	C17	1.457627
N9	C16	1.457085
C10	C11	1.389859
C10	C12	1.389426
C11	C14	1.383828
C11	H20	1.081476
C12	H21	1.081628
C12	C15	1.384590
C13	C14	1.386360
C13	C15	1.386194
C14	H22	1.081780
C15	H23	1.082228
C16	H24	1.086345
C16	H25	1.094967
C16	H26	1.088947
C17	H29	1.095038
C17	H28	1.089027
C17	H27	1.086325
C18	H30	1.089923
C18	H32	1.086836
C18	H31	1.090732
C19	H35	1.090525
C19	H33	1.090138
C19	H34	1.087144

Solvation input


CPCM Dielectric	-0.03470803Eh
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	-1959.52282279	Eh
Nuclear Repulsion	2011.33205532	Eh
Electronic Energy	-3970.85487811	Eh
One Electron Energy	-6695.11890307	Eh
Two Electron Energy	2724.26402496	Eh
Potential Energy	-3913.17917419	Eh
Kinetic Energy	1953.65635139	Eh
Virial Ratio	2.00300282
Dispersion correction	-0.018031938	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.91417	9.56632	0.65215
y	-2.92529	2.28009	-0.64520
z	2.66210	-1.60722	1.05488
μ [Debye]			3.55339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1959.52282279	Eh
Final Single Point Energy	-1959.54085473
CPCM Dielectric	-0.03470803	Eh
Nuclear Repulsion	2011.33205532	Eh
Dispersion correction	-0.018031938	Eh

Report data

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