Famphur_CONF2_octanol

Title:	Famphur_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383777
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_CONF2_octanol
S	-3.764512	0.183457	0.539791
S	3.443344	0.281058	1.842476
P	3.267970	0.025865	-0.047030
O	1.964178	0.686420	-0.749735
O	-3.907884	-0.497720	1.815412
O	-4.395434	1.477146	0.340857
O	4.412622	0.624122	-0.969355
O	3.139833	-1.462438	-0.590954
N	-4.368963	-0.832900	-0.617806
C	-2.034054	0.358240	0.211084
C	-1.581858	1.358589	-0.641922
C	-1.140727	-0.543298	0.772280
C	0.659042	0.537389	-0.380112
C	-0.233107	1.449747	-0.931809
C	0.209311	-0.460466	0.476012
C	-4.389688	-0.313058	-1.978252
C	-3.942507	-2.223341	-0.534362
C	5.031882	1.888622	-0.709937
C	3.985696	-2.511375	-0.104813
H	-2.263757	2.077536	-1.075857
H	-1.476401	-1.316716	1.449548
H	0.129438	2.229356	-1.589088
H	0.878207	-1.180925	0.924490
H	-5.041308	-0.954793	-2.569430
H	-3.400319	-0.309385	-2.447484
H	-4.805101	0.690355	-2.009057
H	-2.912265	-2.374411	-0.873233
H	-4.598263	-2.810699	-1.175174
H	-4.047238	-2.605577	0.477211
H	5.295943	1.993651	0.342700
H	4.372652	2.705547	-1.003690
H	5.937335	1.921384	-1.310788
H	4.005319	-2.531470	0.985191
H	5.000423	-2.395702	-0.485859
H	3.566911	-3.444699	-0.472111

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	O5	1.453192
S1	C10	1.770051
S1	O6	1.453020
S1	N9	1.654803
S2	P3	1.914709
P3	O8	1.589754
P3	O4	1.621728
P3	O7	1.587080
O4	C13	1.364629
O7	C18	1.431692
O8	C19	1.432510
N9	C17	1.456761
N9	C16	1.456530
C10	C11	1.390251
C10	C12	1.387712
C11	C14	1.382560
C11	H20	1.081744
C12	H21	1.081455
C12	C15	1.384644
C13	C14	1.390215
C13	C15	1.389576
C14	H22	1.082241
C15	H23	1.080563
C16	H25	1.095008
C16	H26	1.086441
C16	H24	1.089001
C17	H29	1.086440
C17	H27	1.095013
C17	H28	1.088873
C18	H30	1.090323
C18	H32	1.087171
C18	H31	1.090065
C19	H34	1.090068
C19	H35	1.086914
C19	H33	1.090366

Solvation input


CPCM Dielectric	-0.03297274Eh
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	-1959.52264207	Eh
Nuclear Repulsion	2001.96903940	Eh
Electronic Energy	-3961.49168147	Eh
One Electron Energy	-6676.68250791	Eh
Two Electron Energy	2715.19082644	Eh
Potential Energy	-3913.17476410	Eh
Kinetic Energy	1953.65212203	Eh
Virial Ratio	2.00300490
Dispersion correction	-0.017388875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.68501	5.08333	2.39833
y	-7.96886	6.56669	-1.40217
z	-10.49896	7.68983	-2.80913
μ [Debye]			10.04228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1959.52264207	Eh
Final Single Point Energy	-1959.54003094
CPCM Dielectric	-0.03297274	Eh
Nuclear Repulsion	2001.9690394	Eh
Dispersion correction	-0.017388875	Eh

Report data

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