Quinalphos_CONF65_water

Title:	Quinalphos_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393242
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_CONF65_water
S	3.370276	-0.573626	1.490191
P	1.798015	-0.222455	0.455604
O	0.473835	-0.723628	1.269751
O	1.516144	1.292851	0.068977
O	1.621613	-0.993195	-0.916971
N	-1.127165	-0.100540	-0.268495
N	-3.044400	-1.099639	1.502570
C	-2.448131	-0.045998	-0.577896
C	-3.417456	-0.550664	0.316355
C	-0.816564	-0.623792	0.863867
C	1.851862	2.391056	0.948626
C	2.704201	-1.185308	-1.855741
C	-2.855931	0.518137	-1.800228
C	-4.780961	-0.482466	-0.025484
C	-1.778788	-1.137998	1.776845
C	-4.189503	0.574533	-2.110914
C	-5.157751	0.072498	-1.220046
C	3.090302	3.095154	0.458217
C	3.084917	0.083597	-2.577477
H	0.986328	3.051430	0.937176
H	1.984822	2.034244	1.971199
H	3.559962	-1.615770	-1.332498
H	2.326629	-1.929747	-2.553638
H	-2.105101	0.901581	-2.478535
H	-5.514937	-0.872014	0.667716
H	-1.461433	-1.572379	2.717513
H	-4.505128	1.009856	-3.049614
H	3.960666	2.440209	0.494032
H	2.965947	3.459591	-0.561426
H	3.289683	3.954472	1.098732
H	2.218835	0.558496	-3.037627
H	3.575191	0.804030	-1.922578
H	3.788255	-0.167588	-3.371817
H	-6.204999	0.128354	-1.484492

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	1.914601
P2	O4	1.589051
P2	O5	1.584020
P2	O3	1.633237
O3	C10	1.356407
O4	C11	1.446563
O5	C12	1.445750
N6	C8	1.357813
N6	C10	1.285500
N7	C15	1.295559
N7	C9	1.359283
C8	C13	1.406643
C8	C9	1.412078
C9	C14	1.407356
C10	C15	1.422607
C11	H21	1.091169
C11	C18	1.506648
C11	H20	1.088749
C12	H22	1.091516
C12	C19	1.508631
C12	H23	1.088030
C13	H24	1.082070
C13	C16	1.370445
C14	H25	1.082125
C14	C17	1.370012
C15	H26	1.083632
C16	H27	1.081796
C16	C17	1.408257
C17	H34	1.081564
C18	H28	1.089848
C18	H29	1.089931
C18	H30	1.090156
C19	H31	1.089663
C19	H33	1.090300
C19	H32	1.090085

Solvation input


CPCM Dielectric	-0.02545147Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1541.24169073	Eh
Nuclear Repulsion	1771.71162874	Eh
Electronic Energy	-3312.95331948	Eh
One Electron Energy	-5637.12763790	Eh
Two Electron Energy	2324.17431843	Eh
Potential Energy	-3077.60793999	Eh
Kinetic Energy	1536.36624925	Eh
Virial Ratio	2.00317336
Dispersion correction	-0.015202944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.85103	-7.42263	-0.57160
y	11.81359	-10.59939	1.21419
z	-11.79333	10.38533	-1.40800
μ [Debye]			4.94408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.24169073	Eh
Final Single Point Energy	-1541.25689368
CPCM Dielectric	-0.02545147	Eh
Nuclear Repulsion	1771.71162874	Eh
Dispersion correction	-0.015202944	Eh

Report data

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