isocarbophos_CONF79_octanol

Title:	isocarbophos_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389648
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_CONF79_octanol
S	-2.122973	-2.705501	0.446284
P	-2.060916	-0.923925	-0.278611
O	2.903154	0.087630	0.093259
O	-1.013522	-0.043513	0.611750
O	-3.450611	-0.123093	-0.246587
O	1.211916	-1.114781	-0.740309
N	-1.627720	-0.602712	-1.842719
C	3.834314	-1.020772	0.003641
C	0.870833	1.177310	-0.187030
C	-0.467889	1.145606	0.205755
C	1.657675	-0.078260	-0.306774
C	5.215727	-0.404789	-0.018326
C	3.633098	-1.958060	1.177395
C	1.454348	2.406102	-0.490430
C	-1.208191	2.314084	0.288074
C	0.711841	3.573206	-0.435708
C	-0.617459	3.524399	-0.041075
C	-4.324079	-0.227677	0.877662
H	3.656847	-1.551772	-0.934572
H	5.962575	-1.193080	-0.113348
H	5.341095	0.271821	-0.864512
H	5.425946	0.144848	0.900700
H	2.641419	-2.409241	1.182457
H	3.783356	-1.439694	2.125942
H	4.360455	-2.768865	1.121515
H	2.491577	2.449076	-0.795199
H	-2.235744	2.282179	0.625526
H	1.172888	4.517946	-0.690372
H	-1.200523	4.433942	0.018923
H	-0.730641	-0.986301	-2.113760
H	-2.335554	-0.821636	-2.533364
H	-3.855094	0.153552	1.786195
H	-4.635713	-1.259553	1.042632
H	-5.198178	0.378234	0.650121

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	1.924406
P2	O4	1.632453
P2	O5	1.604247
P2	N7	1.654470
O3	C11	1.318622
O3	C8	1.450395
O4	C10	1.369873
O5	C18	1.427522
O6	C11	1.208731
N7	H30	1.012598
N7	H31	1.012891
C8	C12	1.512686
C8	H19	1.092565
C8	C13	1.515485
C9	C14	1.393726
C9	C11	1.486578
C9	C10	1.395515
C10	C15	1.385700
C12	H22	1.091284
C12	H21	1.090664
C12	H20	1.090052
C13	H25	1.090677
C13	H24	1.091340
C13	H23	1.089503
C14	H26	1.081931
C14	C16	1.384356
C15	H27	1.082015
C15	C17	1.386422
C16	C17	1.387500
C16	H28	1.081643
C17	H29	1.082050
C18	H33	1.090458
C18	H32	1.091199
C18	H34	1.087636

Solvation input


CPCM Dielectric	-0.02930766Eh
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	-1524.24025091	Eh
Nuclear Repulsion	1697.58250936	Eh
Electronic Energy	-3221.82276027	Eh
One Electron Energy	-5469.44646592	Eh
Two Electron Energy	2247.62370565	Eh
Potential Energy	-3043.63909169	Eh
Kinetic Energy	1519.39884078	Eh
Virial Ratio	2.00318640
Dispersion correction	-0.016437798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.42449	-15.74970	0.67479
y	3.68939	-1.48463	2.20476
z	2.04900	-2.73880	-0.68981
μ [Debye]			6.11732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.24025091	Eh
Final Single Point Energy	-1524.25668871
CPCM Dielectric	-0.02930766	Eh
Nuclear Repulsion	1697.58250936	Eh
Dispersion correction	-0.016437798	Eh

Report data

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