Quinalphos_CONF57_octanol

Title:	Quinalphos_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393261
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_CONF57_octanol
S	3.510546	-0.308471	1.370762
P	1.913683	-0.205296	0.319396
O	0.614352	-0.527332	1.255315
O	1.599838	1.177870	-0.397735
O	1.726330	-1.263501	-0.846571
N	-1.028180	-0.213729	-0.322209
N	-2.896567	-0.463964	1.737226
C	-2.356556	-0.124924	-0.582362
C	-3.302881	-0.256558	0.458241
C	-0.685285	-0.415148	0.900263
C	1.970159	2.459958	0.148801
C	2.826058	-1.717933	-1.663006
C	-2.797707	0.094239	-1.900107
C	-4.677060	-0.173832	0.164685
C	-1.624096	-0.541030	1.963708
C	-4.140683	0.171258	-2.161494
C	-5.085820	0.034850	-1.126141
C	1.084243	2.880918	1.294851
C	3.263579	-0.685333	-2.671196
H	3.019885	2.436124	0.448364
H	1.875732	3.150593	-0.687749
H	3.654657	-2.017500	-1.017834
H	2.447499	-2.610415	-2.158214
H	-2.062837	0.197063	-2.688202
H	-5.390313	-0.280368	0.972066
H	-1.281862	-0.704266	2.979767
H	-4.482488	0.337603	-3.174655
H	0.031903	2.886710	1.009831
H	1.208541	2.243698	2.171304
H	1.354091	3.895841	1.590410
H	3.723489	0.184511	-2.201006
H	4.009974	-1.132327	-3.329000
H	2.430705	-0.349886	-3.289503
H	-6.141091	0.095610	-1.356901

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	1.914677
P2	O4	1.589315
P2	O5	1.585679
P2	O3	1.633375
O3	C10	1.351926
O4	C11	1.442078
O5	C12	1.443079
N6	C10	1.285529
N6	C8	1.356521
N7	C15	1.294765
N7	C9	1.357907
C8	C13	1.406804
C8	C9	1.412697
C9	C14	1.407617
C10	C15	1.424123
C11	C18	1.508471
C11	H20	1.091893
C11	H21	1.088903
C12	H22	1.092046
C12	C19	1.508023
C12	H23	1.088606
C13	H24	1.082451
C13	C16	1.370343
C14	C17	1.369987
C14	H25	1.082564
C15	H26	1.084503
C16	H27	1.082126
C16	C17	1.408491
C17	H34	1.081914
C18	H30	1.090982
C18	H29	1.090720
C18	H28	1.090270
C19	H32	1.090695
C19	H33	1.090187
C19	H31	1.090516

Solvation input


CPCM Dielectric	-0.02198380Eh
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	-1541.24901218	Eh
Nuclear Repulsion	1784.83910800	Eh
Electronic Energy	-3326.08812019	Eh
One Electron Energy	-5663.23410279	Eh
Two Electron Energy	2337.14598260	Eh
Potential Energy	-3077.61746123	Eh
Kinetic Energy	1536.36844905	Eh
Virial Ratio	2.00317669
Dispersion correction	-0.015624166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.44667	-3.09004	-0.64337
y	8.28121	-7.42156	0.85965
z	-10.42379	8.95220	-1.47159
μ [Debye]			4.63033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.24901218	Eh
Final Single Point Energy	-1541.26463635
CPCM Dielectric	-0.0219838	Eh
Nuclear Repulsion	1784.839108	Eh
Dispersion correction	-0.015624166	Eh

Report data

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