piperophos_CONF1771_octanol

Title:	piperophos_CONF1771_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366826
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H28NO3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
piperophos_CONF1771_octanol
S	-0.476688	1.681831	0.635856
S	1.873854	1.849655	-1.852783
P	1.328161	1.047148	-0.187304
O	-1.423431	-0.486328	-2.066608
O	2.234964	1.363951	1.093900
O	1.144124	-0.541610	-0.198696
N	-2.798255	-0.583234	-0.272859
C	-3.535482	0.060922	0.817616
C	-3.427895	-0.785192	2.086897
C	-3.831844	-2.235831	1.866022
C	-3.027896	-2.824970	0.716825
C	-3.156644	-1.973152	-0.535782
C	-4.974557	0.355895	0.409760
C	-1.943904	0.051403	-1.095002
C	-1.586311	1.497169	-0.800211
C	3.552137	1.939503	1.014782
C	2.011408	-1.422589	-0.942162
C	4.611238	0.903597	0.706164
C	1.326207	-2.758499	-1.109237
C	5.998146	1.528995	0.717463
C	1.026982	-3.473703	0.198576
H	-3.062838	1.014008	1.041683
H	-2.391722	-0.749883	2.436672
H	-4.038843	-0.323171	2.865644
H	-3.669534	-2.809716	2.780796
H	-4.901213	-2.306275	1.644289
H	-3.362005	-3.838538	0.484522
H	-1.972895	-2.895411	0.997900
H	-4.184054	-2.016964	-0.911622
H	-2.517248	-2.358334	-1.324504
H	-5.003547	0.981002	-0.484142
H	-5.483099	0.896528	1.209083
H	-5.552095	-0.545685	0.204651
H	-2.450961	2.126282	-0.587845
H	-1.094368	1.916366	-1.677445
H	3.721786	2.388939	1.993601
H	3.560723	2.740482	0.271682
H	2.233891	-0.981516	-1.916185
H	2.950995	-1.532554	-0.394460
H	4.419065	0.459350	-0.274384
H	4.557923	0.096601	1.441159
H	1.992626	-3.372269	-1.721149
H	0.411916	-2.626101	-1.692256
H	6.087373	2.317270	-0.032162
H	6.233398	1.967134	1.689032
H	6.762400	0.782942	0.500152
H	0.561947	-4.442302	0.011823
H	0.344659	-2.903629	0.829884
H	1.939170	-3.651900	0.771474

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	P3	2.082761
S1	C15	1.824185
S2	P3	1.927594
P3	O5	1.601293
P3	O6	1.599422
O4	C14	1.226403
O5	C16	1.439606
O6	C17	1.442584
N7	C12	1.459261
N7	C8	1.465461
N7	C14	1.344842
C8	H22	1.087185
C8	C13	1.524563
C8	C9	1.529234
C9	H23	1.094186
C9	C10	1.521944
C9	H24	1.092322
C10	H25	1.092016
C10	H26	1.094385
C10	C11	1.521207
C11	H28	1.094071
C11	H27	1.092206
C11	C12	1.520261
C12	H29	1.094873
C12	H30	1.085944
C13	H33	1.090168
C13	H31	1.091174
C13	H32	1.090787
C14	C15	1.518227
C15	H35	1.089621
C15	H34	1.090184
C16	C18	1.513288
C16	H36	1.090349
C16	H37	1.092629
C17	H38	1.092138
C17	H39	1.093112
C17	C19	1.510652
C18	H40	1.093508
C18	C20	1.521435
C18	H41	1.092842
C19	H43	1.092414
C19	H42	1.093281
C19	C21	1.520338
C20	H45	1.091447
C20	H44	1.091456
C20	H46	1.089910
C21	H49	1.091812
C21	H48	1.090458
C21	H47	1.090559

Solvation input


CPCM Dielectric	-0.03045541Eh
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	-1968.78762704	Eh
Nuclear Repulsion	2443.58806680	Eh
Electronic Energy	-4412.37569384	Eh
One Electron Energy	-7567.65398468	Eh
Two Electron Energy	3155.27829084	Eh
Potential Energy	-3931.55800052	Eh
Kinetic Energy	1962.77037347	Eh
Virial Ratio	2.00306569
Dispersion correction	-0.027465907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.19760	3.41296	-0.78463
y	-20.44185	19.72432	-0.71753
z	10.32188	-8.31766	2.00422
μ [Debye]			5.76680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78762704	Eh
Final Single Point Energy	-1968.81509295
CPCM Dielectric	-0.03045541	Eh
Nuclear Repulsion	2443.5880668	Eh
Dispersion correction	-0.027465907	Eh

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