Quinalphos_CONF3_octanol

Title:	Quinalphos_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393271
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_CONF3_octanol
S	1.228403	2.378400	-0.075292
P	1.581349	0.570535	-0.599365
O	0.402915	-0.182161	-1.459167
O	2.695299	0.328975	-1.704969
O	1.968264	-0.476811	0.528888
N	-1.071207	-0.201381	0.286478
N	-2.991127	-1.207569	-1.468354
C	-2.328028	-0.465610	0.722976
C	-3.300333	-0.974064	-0.166639
C	-0.820010	-0.428551	-0.954920
C	3.885465	1.138316	-1.785868
C	1.675311	-0.341596	1.933213
C	-2.669670	-0.229299	2.066711
C	-4.601192	-1.238336	0.301146
C	-1.787332	-0.942212	-1.864138
C	-3.944002	-0.491518	2.497945
C	-4.915077	-0.998392	1.612838
C	4.815534	0.941302	-0.614876
C	2.951680	-0.471192	2.722422
H	4.360930	0.828163	-2.713990
H	3.600185	2.186474	-1.889113
H	1.192241	0.617015	2.126736
H	0.969061	-1.130407	2.189755
H	-1.916604	0.161178	2.739265
H	-5.335440	-1.626812	-0.392894
H	-1.524233	-1.120032	-2.900966
H	-4.210683	-0.307399	3.530402
H	5.745934	1.473326	-0.815778
H	4.404876	1.343430	0.311287
H	5.058602	-0.110022	-0.463818
H	3.450810	-1.421742	2.531319
H	3.646069	0.338879	2.500019
H	2.716815	-0.427622	3.786355
H	-5.914777	-1.197402	1.975590

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	1.915098
P2	O4	1.587953
P2	O5	1.587322
P2	O3	1.641499
O3	C10	1.345555
O4	C11	1.441552
O5	C12	1.440914
N6	C10	1.286769
N6	C8	1.356446
N7	C15	1.294674
N7	C9	1.358159
C8	C13	1.406480
C8	C9	1.412557
C9	C14	1.407443
C10	C15	1.423459
C11	H20	1.087967
C11	H21	1.091183
C11	C18	1.508332
C12	H22	1.090753
C12	C19	1.506242
C12	H23	1.089415
C13	C16	1.370636
C13	H24	1.082548
C14	C17	1.369902
C14	H25	1.082463
C15	H26	1.084368
C16	H27	1.082121
C16	C17	1.408305
C17	H34	1.081940
C18	H28	1.090438
C18	H29	1.090011
C18	H30	1.089579
C19	H32	1.089887
C19	H31	1.090503
C19	H33	1.090419

Solvation input


CPCM Dielectric	-0.01955854Eh
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	-1541.24899353	Eh
Nuclear Repulsion	1779.45444952	Eh
Electronic Energy	-3320.70344304	Eh
One Electron Energy	-5652.44589131	Eh
Two Electron Energy	2331.74244827	Eh
Potential Energy	-3077.64044571	Eh
Kinetic Energy	1536.39145219	Eh
Virial Ratio	2.00316166
Dispersion correction	-0.015894878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.00647	-13.38724	0.61922
y	-1.59960	0.90818	-0.69142
z	11.76166	-10.68124	1.08043
μ [Debye]			3.62045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.24899353	Eh
Final Single Point Energy	-1541.2648884
CPCM Dielectric	-0.01955854	Eh
Nuclear Repulsion	1779.45444952	Eh
Dispersion correction	-0.015894878	Eh

Report data

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