Famphur_CONF47_octanol

Title:	Famphur_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383769
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_CONF47_octanol
S	-3.661840	0.172241	-0.401299
S	3.036690	-0.105322	2.128591
P	3.227179	0.122487	0.240424
O	2.150977	1.077942	-0.506043
O	-4.303554	1.473290	-0.287364
O	-4.017711	-0.676863	-1.533242
O	4.584754	0.835400	-0.166186
O	3.085234	-1.191347	-0.656019
N	-3.878783	-0.608061	1.044876
C	-1.907275	0.401638	-0.420570
C	-1.147645	-0.163202	-1.432336
C	-1.326672	1.197968	0.559407
C	0.801066	0.831281	-0.466462
C	0.221461	0.053042	-1.454679
C	0.039869	1.405986	0.542941
C	-3.395143	-1.981693	1.063247
C	-5.181481	-0.426341	1.677448
C	4.912490	1.168760	-1.523889
C	3.660627	-2.436420	-0.245192
H	-1.602913	-0.772909	-2.200438
H	-1.922487	1.641920	1.346293
H	0.824862	-0.373483	-2.244415
H	0.508760	2.022507	1.297781
H	-2.389863	-2.050284	0.647643
H	-4.049774	-2.670534	0.522806
H	-3.336168	-2.301822	2.102366
H	-5.420993	0.628771	1.779791
H	-5.117145	-0.847205	2.679668
H	-5.993525	-0.930452	1.145720
H	5.980711	1.369896	-1.542151
H	4.375290	2.062447	-1.839884
H	4.695362	0.349479	-2.209428
H	4.744179	-2.359227	-0.148854
H	3.423897	-3.158137	-1.023029
H	3.234554	-2.771978	0.700244

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	N9	1.657515
S1	C10	1.769602
S1	O5	1.455165
S1	O6	1.459081
S2	P3	1.911376
P3	O4	1.621209
P3	O7	1.586375
P3	O8	1.596846
O4	C13	1.372832
O7	C18	1.435931
O8	C19	1.431804
N9	C17	1.459518
N9	C16	1.456403
C10	C12	1.389819
C10	C11	1.385551
C11	H20	1.081199
C11	C14	1.386258
C12	C15	1.382381
C12	H21	1.082256
C13	C15	1.388741
C13	C14	1.384980
C14	H22	1.081526
C15	H23	1.081545
C16	H26	1.088912
C16	H24	1.089963
C16	H25	1.093216
C17	H27	1.086785
C17	H28	1.088903
C17	H29	1.093745
C18	H30	1.087145
C18	H31	1.089547
C18	H32	1.090105
C19	H35	1.089948
C19	H33	1.090562
C19	H34	1.087174

Solvation input


CPCM Dielectric	-0.03307052Eh
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	-1959.51924270	Eh
Nuclear Repulsion	2009.94566873	Eh
Electronic Energy	-3969.46491143	Eh
One Electron Energy	-6692.88316555	Eh
Two Electron Energy	2723.41825412	Eh
Potential Energy	-3913.17148204	Eh
Kinetic Energy	1953.65223933	Eh
Virial Ratio	2.00300310
Dispersion correction	-0.017514956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.11405	7.03244	1.91839
y	-10.15034	8.48476	-1.66558
z	0.31186	-0.62538	-0.31351
μ [Debye]			6.50654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1959.5192427	Eh
Final Single Point Energy	-1959.53675766
CPCM Dielectric	-0.03307052	Eh
Nuclear Repulsion	2009.94566873	Eh
Dispersion correction	-0.017514956	Eh

Report data

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