Quinalphos_CONF14_octanol

Title:	Quinalphos_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393282
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_CONF14_octanol
S	1.773041	0.115264	2.098317
P	1.829608	-0.237918	0.217112
O	0.685046	-1.253258	-0.378568
O	1.809801	1.006296	-0.769089
O	3.039591	-1.105336	-0.334065
N	-1.017087	0.198322	0.084499
N	-2.806185	-1.762633	-0.764759
C	-2.352889	0.431052	0.113603
C	-3.259349	-0.563270	-0.316843
C	-0.627443	-0.954412	-0.334923
C	1.366020	2.334426	-0.420112
C	4.398078	-0.784497	0.041870
C	-2.841442	1.665665	0.578144
C	-4.643005	-0.306930	-0.277462
C	-1.527276	-1.966296	-0.774477
C	-4.193099	1.889910	0.610645
C	-5.099132	0.901012	0.180501
C	0.583232	2.905417	-1.573632
C	4.923043	-1.790434	1.032783
H	0.763332	2.305637	0.487088
H	2.256005	2.930715	-0.214097
H	4.972147	-0.802621	-0.883841
H	4.461690	0.228585	0.446306
H	-2.137727	2.419433	0.907716
H	-5.326161	-1.078134	-0.609565
H	-1.150752	-2.920405	-1.126041
H	-4.572299	2.837123	0.971392
H	0.275153	3.922016	-1.325877
H	1.180524	2.952663	-2.484687
H	-0.316060	2.323543	-1.775828
H	4.373498	-1.748998	1.973036
H	4.868130	-2.805656	0.639184
H	5.970144	-1.570725	1.244912
H	-6.161956	1.100352	0.216332

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	1.914907
P2	O4	1.587782
P2	O5	1.587535
P2	O3	1.641881
O3	C10	1.346789
O4	C11	1.443141
O5	C12	1.445597
N6	C8	1.356236
N6	C10	1.287064
N7	C15	1.295060
N7	C9	1.358108
C8	C13	1.406681
C8	C9	1.412668
C9	C14	1.407752
C10	C15	1.423663
C11	C18	1.506452
C11	H21	1.090906
C11	H20	1.089529
C12	H22	1.089415
C12	C19	1.506455
C12	H23	1.092680
C13	C16	1.370518
C13	H24	1.082589
C14	H25	1.082474
C14	C17	1.370002
C15	H26	1.084293
C16	H27	1.082194
C16	C17	1.408488
C17	H34	1.081950
C18	H29	1.090418
C18	H30	1.090040
C18	H28	1.090765
C19	H32	1.090235
C19	H33	1.090730
C19	H31	1.089859

Solvation input


CPCM Dielectric	-0.01969456Eh
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	-1541.24865340	Eh
Nuclear Repulsion	1781.99833496	Eh
Electronic Energy	-3323.24698835	Eh
One Electron Energy	-5657.51934794	Eh
Two Electron Energy	2334.27235959	Eh
Potential Energy	-3077.62313468	Eh
Kinetic Energy	1536.37448128	Eh
Virial Ratio	2.00317252
Dispersion correction	-0.015877224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.30721	-7.12279	0.18442
y	9.29001	-8.03924	1.25077
z	-2.84951	2.08951	-0.76000
μ [Debye]			3.74951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.2486534	Eh
Final Single Point Energy	-1541.26453062
CPCM Dielectric	-0.01969456	Eh
Nuclear Repulsion	1781.99833496	Eh
Dispersion correction	-0.015877224	Eh

Report data

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