Quinalphos_CONF18_octanol

Title:	Quinalphos_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393279
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_CONF18_octanol
S	1.819437	0.314218	1.878130
P	1.809156	-0.187242	0.028810
O	0.639010	-1.227747	-0.450265
O	1.639812	0.935146	-1.078330
O	3.061299	-1.012455	-0.492815
N	-1.093333	0.196365	0.021336
N	-2.845241	-1.877936	-0.617342
C	-2.434298	0.381119	0.101017
C	-3.322046	-0.668997	-0.222852
C	-0.681229	-0.964029	-0.350408
C	2.150667	2.273643	-0.904314
C	4.003130	-1.686930	0.364566
C	-2.947653	1.625699	0.509276
C	-4.711143	-0.458839	-0.134139
C	-1.560910	-2.033540	-0.680190
C	-4.303793	1.805447	0.590491
C	-5.190807	0.759975	0.267441
C	1.054937	3.213510	-0.470182
C	5.226893	-0.833984	0.581047
H	2.977529	2.278310	-0.190653
H	2.554226	2.558198	-1.875338
H	3.532587	-1.948731	1.313610
H	4.253814	-2.613665	-0.150608
H	-2.258211	2.423072	0.755884
H	-5.378390	-1.273074	-0.386262
H	-1.164419	-2.993246	-0.992816
H	-4.701938	2.760171	0.908445
H	1.449204	4.229996	-0.440646
H	0.217384	3.199779	-1.168104
H	0.686498	2.967904	0.525339
H	5.953504	-1.389412	1.175040
H	5.700739	-0.568621	-0.364574
H	4.984175	0.082936	1.119302
H	-6.257716	0.925135	0.338882

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	1.916130
P2	O5	1.587744
P2	O4	1.585620
P2	O3	1.637500
O3	C10	1.350018
O4	C11	1.443201
O5	C12	1.441202
N6	C8	1.355976
N6	C10	1.286288
N7	C15	1.295248
N7	C9	1.358123
C8	C13	1.406836
C8	C9	1.412704
C9	C14	1.407703
C10	C15	1.423534
C11	C18	1.507463
C11	H21	1.089366
C11	H20	1.092261
C12	C19	1.507308
C12	H22	1.091162
C12	H23	1.089534
C13	C16	1.370409
C13	H24	1.082566
C14	H25	1.082480
C14	C17	1.369982
C15	H26	1.084424
C16	H27	1.082179
C16	C17	1.408605
C17	H34	1.081978
C18	H30	1.089556
C18	H28	1.090671
C18	H29	1.090311
C19	H33	1.090584
C19	H31	1.090546
C19	H32	1.090480

Solvation input


CPCM Dielectric	-0.02014394Eh
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	-1541.24793054	Eh
Nuclear Repulsion	1775.66659659	Eh
Electronic Energy	-3316.91452713	Eh
One Electron Energy	-5645.20344171	Eh
Two Electron Energy	2328.28891458	Eh
Potential Energy	-3077.62603276	Eh
Kinetic Energy	1536.37810222	Eh
Virial Ratio	2.00316968
Dispersion correction	-0.015438661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.95982	-9.39531	0.56451
y	9.59895	-9.01627	0.58268
z	-0.32486	-0.17102	-0.49588
μ [Debye]			2.41682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.24793054	Eh
Final Single Point Energy	-1541.2633692
CPCM Dielectric	-0.02014394	Eh
Nuclear Repulsion	1775.66659659	Eh
Dispersion correction	-0.015438661	Eh

Report data

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