Quinalphos_CONF64_octanol

Title:	Quinalphos_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393258
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_CONF64_octanol
S	3.751602	0.095027	0.871221
P	2.050962	0.242038	0.003775
O	0.897599	-0.315846	1.033426
O	1.562432	1.676239	-0.463014
O	1.828099	-0.541855	-1.354510
N	-0.913010	0.040858	-0.338301
N	-2.519251	-0.995217	1.694161
C	-2.256202	-0.049402	-0.500996
C	-3.070413	-0.574341	0.526665
C	-0.429006	-0.367509	0.781349
C	1.874999	2.882526	0.263386
C	2.478879	-1.790201	-1.662883
C	-2.845536	0.383323	-1.702962
C	-4.462819	-0.660091	0.337195
C	-1.235005	-0.898417	1.828920
C	-4.203146	0.290422	-1.864329
C	-5.016851	-0.233309	-0.840758
C	1.115935	2.996572	1.562201
C	1.883832	-2.954086	-0.910595
H	2.952728	2.934322	0.429856
H	1.602130	3.687061	-0.417180
H	2.342058	-1.910033	-2.736275
H	3.549313	-1.698687	-1.468863
H	-2.211213	0.785084	-2.482715
H	-5.073594	-1.065199	1.133909
H	-0.779601	-1.230373	2.755459
H	-4.658787	0.623633	-2.787636
H	0.040109	2.907792	1.409386
H	1.431166	2.252248	2.294080
H	1.309989	3.979082	1.994298
H	2.072015	-2.893240	0.161716
H	0.809012	-3.031836	-1.075401
H	2.343826	-3.875036	-1.271103
H	-6.086491	-0.296779	-0.990657

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	1.914746
P2	O3	1.643673
P2	O4	1.585398
P2	O5	1.584012
O3	C10	1.351330
O4	C11	1.442388
O5	C12	1.441172
N6	C8	1.356017
N6	C10	1.286328
N7	C15	1.294920
N7	C9	1.357926
C8	C13	1.406872
C8	C9	1.412299
C9	C14	1.407852
C10	C15	1.424396
C11	H20	1.091739
C11	H21	1.088533
C11	C18	1.508677
C12	H23	1.091718
C12	H22	1.088692
C12	C19	1.508193
C13	H24	1.082494
C13	C16	1.370319
C14	H25	1.082549
C14	C17	1.369915
C15	H26	1.084464
C16	C17	1.408584
C16	H27	1.082189
C17	H34	1.081956
C18	H30	1.090729
C18	H29	1.090429
C18	H28	1.090246
C19	H33	1.090738
C19	H31	1.090397
C19	H32	1.090158

Solvation input


CPCM Dielectric	-0.02203244Eh
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	-1541.24874348	Eh
Nuclear Repulsion	1795.86137696	Eh
Electronic Energy	-3337.11012044	Eh
One Electron Energy	-5685.18123538	Eh
Two Electron Energy	2348.07111494	Eh
Potential Energy	-3077.62024517	Eh
Kinetic Energy	1536.37150169	Eh
Virial Ratio	2.00317452
Dispersion correction	-0.016108735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.66619	1.53962	-1.12656
y	0.89500	-0.71660	0.17840
z	-3.12550	2.38766	-0.73784
μ [Debye]			3.45289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.24874348	Eh
Final Single Point Energy	-1541.26485222
CPCM Dielectric	-0.02203244	Eh
Nuclear Repulsion	1795.86137696	Eh
Dispersion correction	-0.016108735	Eh

Report data

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