Quinalphos_CONF4_octanol

Title:	Quinalphos_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393268
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_CONF4_octanol
S	1.187942	2.516492	-0.196543
P	1.620430	0.700638	-0.625227
O	0.488097	-0.153545	-1.447300
O	2.751386	0.452873	-1.712415
O	2.028364	-0.268457	0.565184
N	-0.996679	-0.169541	0.293412
N	-2.839761	-1.374958	-1.419542
C	-2.241351	-0.482890	0.734311
C	-3.175242	-1.089905	-0.134635
C	-0.721336	-0.446160	-0.933141
C	3.901248	1.313652	-1.829949
C	1.805415	0.018830	1.961939
C	-2.610240	-0.198924	2.061694
C	-4.465011	-1.400155	0.335562
C	-1.648735	-1.063423	-1.819695
C	-3.872931	-0.508469	2.495935
C	-4.806297	-1.110796	1.630373
C	4.850220	1.183526	-0.664112
C	1.501846	-1.270320	2.680027
H	4.379858	1.003440	-2.757221
H	3.566746	2.345669	-1.953415
H	2.711078	0.485167	2.353150
H	0.985991	0.728295	2.074151
H	-1.888285	0.266551	2.720581
H	-5.168502	-1.864231	-0.343840
H	-1.364422	-1.282588	-2.842956
H	-4.160137	-0.286056	3.515395
H	5.751558	1.759015	-0.878360
H	4.425416	1.577525	0.260237
H	5.146899	0.147389	-0.500221
H	0.582331	-1.725932	2.311705
H	2.313001	-1.992369	2.582053
H	1.369532	-1.061842	3.742294
H	-5.797830	-1.344805	1.994726

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	1.915239
P2	O4	1.588215
P2	O5	1.588280
P2	O3	1.639393
O3	C10	1.346370
O4	C11	1.441158
O5	C12	1.443317
N6	C10	1.287153
N6	C8	1.357125
N7	C15	1.294496
N7	C9	1.358230
C8	C13	1.406649
C8	C9	1.412688
C9	C14	1.407425
C10	C15	1.423749
C11	H20	1.088638
C11	H21	1.091877
C11	C18	1.508859
C12	H23	1.089673
C12	H22	1.091211
C12	C19	1.506556
C13	C16	1.370683
C13	H24	1.082598
C14	C17	1.369942
C14	H25	1.082522
C15	H26	1.084403
C16	H27	1.082245
C16	C17	1.408250
C17	H34	1.081966
C18	H28	1.090642
C18	H29	1.090924
C18	H30	1.090164
C19	H32	1.090379
C19	H33	1.090588
C19	H31	1.090299

Solvation input


CPCM Dielectric	-0.01952881Eh
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	-1541.24934442	Eh
Nuclear Repulsion	1785.90389527	Eh
Electronic Energy	-3327.15323969	Eh
One Electron Energy	-5665.33333885	Eh
Two Electron Energy	2338.18009917	Eh
Potential Energy	-3077.62570342	Eh
Kinetic Energy	1536.37635901	Eh
Virial Ratio	2.00317174
Dispersion correction	-0.016072776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.90494	-10.29231	0.61263
y	-2.72780	2.11741	-0.61039
z	11.69730	-10.58891	1.10839
μ [Debye]			3.57339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.24934442	Eh
Final Single Point Energy	-1541.26541719
CPCM Dielectric	-0.01952881	Eh
Nuclear Repulsion	1785.90389527	Eh
Dispersion correction	-0.016072776	Eh

Report data

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