Quinalphos_CONF9_octanol

Title:	Quinalphos_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393252
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Quinalphos_CONF9_octanol
S	1.728541	0.372820	1.951905
P	1.722824	-0.131702	0.103349
O	0.590350	-1.217768	-0.364820
O	1.604047	1.031844	-0.971461
O	2.925687	-1.019729	-0.428572
N	-1.172952	0.196423	-0.006848
N	-2.871026	-1.959641	-0.515996
C	-2.520003	0.354074	0.048732
C	-3.378853	-0.737788	-0.210152
C	-0.732638	-0.978271	-0.294444
C	1.318525	2.408822	-0.654866
C	4.297278	-0.656089	-0.160710
C	-3.068736	1.609553	0.367122
C	-4.773315	-0.557032	-0.149915
C	-1.583648	-2.088879	-0.556898
C	-4.429998	1.760419	0.421579
C	-5.287445	0.674197	0.160629
C	2.593404	3.204353	-0.538629
C	4.890004	-1.571855	0.878326
H	0.698771	2.770528	-1.474520
H	0.731293	2.470431	0.261811
H	4.817841	-0.748320	-1.113410
H	4.371395	0.388503	0.151885
H	-2.402775	2.439041	0.567279
H	-5.417785	-1.402947	-0.352089
H	-1.160977	-3.057780	-0.798929
H	-4.854326	2.724409	0.670114
H	3.192165	2.881184	0.313951
H	3.199716	3.127200	-1.441619
H	2.347641	4.256905	-0.390824
H	4.401983	-1.449252	1.845156
H	4.814410	-2.617481	0.578173
H	5.947789	-1.336338	1.002260
H	-6.358803	0.816975	0.210111

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	1.916177
P2	O5	1.586950
P2	O4	1.588447
P2	O3	1.637443
O3	C10	1.346332
O4	C11	1.441466
O5	C12	1.444038
N6	C8	1.357383
N6	C10	1.287049
N7	C15	1.294495
N7	C9	1.358070
C8	C13	1.406665
C8	C9	1.413084
C9	C14	1.407418
C10	C15	1.423570
C11	H21	1.090382
C11	C18	1.507215
C11	H20	1.089385
C12	H22	1.089555
C12	C19	1.506502
C12	H23	1.092878
C13	C16	1.370679
C13	H24	1.082413
C14	H25	1.082492
C14	C17	1.369924
C15	H26	1.084435
C16	H27	1.082174
C16	C17	1.408257
C17	H34	1.081962
C18	H28	1.090800
C18	H30	1.090922
C18	H29	1.090393
C19	H32	1.090477
C19	H33	1.090751
C19	H31	1.089934

Solvation input


CPCM Dielectric	-0.01998321Eh
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	-1541.24908483	Eh
Nuclear Repulsion	1771.03341665	Eh
Electronic Energy	-3312.28250148	Eh
One Electron Energy	-5635.67666077	Eh
Two Electron Energy	2323.39415930	Eh
Potential Energy	-3077.62532603	Eh
Kinetic Energy	1536.37624120	Eh
Virial Ratio	2.00317165
Dispersion correction	-0.015410536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.07258	-11.71195	0.36063
y	9.92291	-8.72136	1.20155
z	-1.12295	0.30884	-0.81412
μ [Debye]			3.80129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.24908483	Eh
Final Single Point Energy	-1541.26449536
CPCM Dielectric	-0.01998321	Eh
Nuclear Repulsion	1771.03341665	Eh
Dispersion correction	-0.015410536	Eh

Report data

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