Pyraclofos_CONF430_octanol

Title:	Pyraclofos_CONF430_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393627
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18ClN2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Pyraclofos_CONF430_octanol
Cl	-7.198012	1.213123	-0.159762
S	2.622252	-0.683418	-1.369920
P	2.810334	0.254684	0.463083
O	1.774736	-0.444400	1.496942
O	2.077307	1.643856	0.232969
O	4.159593	0.244802	1.062072
N	-1.638933	-0.575980	0.733753
N	-1.322251	-1.855994	0.526910
C	3.850572	-2.034221	-1.187344
C	5.258200	-1.627026	-1.577919
C	0.484389	-0.709450	1.147157
C	-2.962071	-0.140991	0.530968
C	-0.568780	0.163103	1.113844
C	-0.036510	-1.957379	0.769846
C	6.212123	-2.806609	-1.459047
C	2.471955	2.632878	-0.741754
C	-3.950806	-1.069821	0.224043
C	-3.288796	1.207061	0.627309
C	-5.253438	-0.653369	0.011670
C	-4.592944	1.623334	0.419346
C	3.898614	3.101623	-0.590946
C	-5.569622	0.691792	0.109690
H	3.475494	-2.821598	-1.843139
H	3.804871	-2.423391	-0.169806
H	5.256737	-1.249727	-2.602885
H	5.596916	-0.809623	-0.940298
H	-0.616291	1.213730	1.342519
H	6.248221	-3.188001	-0.436932
H	7.225930	-2.516724	-1.737125
H	5.913858	-3.630054	-2.110363
H	0.479493	-2.900669	0.673305
H	1.778894	3.457599	-0.584122
H	2.292848	2.238455	-1.744340
H	-3.710314	-2.120009	0.146309
H	-2.544250	1.956600	0.856120
H	-6.013665	-1.384005	-0.228993
H	-4.834431	2.674669	0.496038
H	4.623621	2.334722	-0.863123
H	4.053371	3.947839	-1.261312
H	4.107464	3.439079	0.424285

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.730909
S2	P3	2.067682
S2	C9	1.834877
P3	O5	1.587476
P3	O6	1.476274
P3	O4	1.621742
O4	C11	1.362937
O5	C16	1.443605
N7	C12	1.407491
N7	N8	1.334731
N7	C13	1.354969
N8	C14	1.312413
C9	C10	1.516500
C9	H24	1.090379
C9	H23	1.091198
C10	H26	1.090613
C10	C15	1.521682
C10	H25	1.092205
C11	C14	1.403932
C11	C13	1.368073
C12	C18	1.390423
C12	C17	1.390872
C13	H27	1.076274
C14	H31	1.079525
C15	H28	1.091550
C15	H30	1.091438
C15	H29	1.090489
C16	C21	1.509245
C16	H33	1.092166
C16	H32	1.088736
C17	H34	1.080173
C17	C19	1.383974
C18	H35	1.080977
C18	C20	1.384678
C19	H36	1.081523
C19	C22	1.385294
C20	H37	1.081436
C20	C22	1.384759
C21	H40	1.090041
C21	H39	1.090606
C21	H38	1.089887

Solvation input


CPCM Dielectric	-0.03082755Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
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	-2079.47446980	Eh
Nuclear Repulsion	2236.41649815	Eh
Electronic Energy	-4315.89096795	Eh
One Electron Energy	-7303.81670315	Eh
Two Electron Energy	2987.92573519	Eh
Potential Energy	-4153.01006106	Eh
Kinetic Energy	2073.53559125	Eh
Virial Ratio	2.00286413
Dispersion correction	-0.018269638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.36693	-42.24740	0.11953
y	-3.38790	4.11272	0.72482
z	-10.41419	9.02984	-1.38435
μ [Debye]			3.98347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.4744698	Eh
Final Single Point Energy	-2079.49273944
CPCM Dielectric	-0.03082755	Eh
Nuclear Repulsion	2236.41649815	Eh
Dispersion correction	-0.018269638	Eh

Report data

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