Pyraclofos_CONF487_octanol

Title:	Pyraclofos_CONF487_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393617
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_CONF487_octanol
Cl	-6.866279	-0.675851	1.288025
S	3.817299	-0.817943	-0.809194
P	2.891719	0.857555	-0.033840
O	1.814421	1.355992	-1.151883
O	4.021801	1.947569	-0.238954
O	2.290013	0.680136	1.307165
N	-1.414937	0.045108	-0.853722
N	-1.012889	-0.637666	-1.926101
C	3.273423	-2.120956	0.360149
C	1.881522	-2.656311	0.085145
C	0.611594	0.715872	-1.216201
C	-2.711581	-0.139629	-0.338512
C	-0.462558	0.883087	-0.383693
C	0.221076	-0.246389	-2.160542
C	1.547202	-3.814833	1.013935
C	3.801124	3.355481	0.031146
C	-3.732332	-0.572086	-1.176020
C	-2.970349	0.112606	1.002785
C	-5.010618	-0.745395	-0.672732
C	-4.251374	-0.046216	1.504241
C	3.977147	3.681774	1.492719
C	-5.264468	-0.474940	0.662625
H	3.376807	-1.744818	1.377175
H	4.022671	-2.904504	0.229276
H	1.145354	-1.859571	0.211861
H	1.816151	-2.983375	-0.954953
H	-0.614635	1.538583	0.457166
H	0.554344	-4.210135	0.796678
H	1.556510	-3.505332	2.060470
H	2.259133	-4.635016	0.904187
H	0.789697	-0.656095	-2.981318
H	2.814888	3.657530	-0.325886
H	4.542925	3.872359	-0.575285
H	-3.539988	-0.769626	-2.221148
H	-2.180901	0.419008	1.675979
H	-5.802170	-1.079537	-1.329526
H	-4.444493	0.153390	2.549366
H	3.215351	3.211569	2.113486
H	4.960203	3.380634	1.855314
H	3.890565	4.761361	1.622928

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	1.731268
S2	P3	2.065228
S2	C9	1.833305
P3	O5	1.583442
P3	O4	1.630653
P3	O6	1.480480
O4	C11	1.364069
O5	C16	1.450472
N7	C13	1.352835
N7	C12	1.407428
N7	N8	1.333349
N8	C14	1.315572
C9	H23	1.089270
C9	C10	1.516450
C9	H24	1.091993
C10	C15	1.522036
C10	H26	1.092267
C10	H25	1.092151
C11	C14	1.403649
C11	C13	1.369245
C12	C18	1.389122
C12	C17	1.389378
C13	H27	1.076962
C14	H31	1.079288
C15	H29	1.091381
C15	H30	1.091600
C15	H28	1.090519
C16	C21	1.507862
C16	H32	1.091498
C16	H33	1.088664
C17	C19	1.384684
C17	H34	1.080884
C18	H35	1.081804
C18	C20	1.384813
C19	C22	1.385916
C19	H36	1.081473
C20	H37	1.081399
C20	C22	1.385092
C21	H39	1.090211
C21	H40	1.090852
C21	H38	1.089393

Solvation input


CPCM Dielectric	-0.02703625Eh
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	-2079.47580639	Eh
Nuclear Repulsion	2263.45835048	Eh
Electronic Energy	-4342.93415687	Eh
One Electron Energy	-7358.34813589	Eh
Two Electron Energy	3015.41397902	Eh
Potential Energy	-4153.00586471	Eh
Kinetic Energy	2073.53005831	Eh
Virial Ratio	2.00286745
Dispersion correction	-0.019248893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.91945	-24.36740	0.55205
y	-3.07223	3.77126	0.69903
z	5.78501	-5.65153	0.13348
μ [Debye]			2.28933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47580639	Eh
Final Single Point Energy	-2079.49505529
CPCM Dielectric	-0.02703625	Eh
Nuclear Repulsion	2263.45835048	Eh
Dispersion correction	-0.019248893	Eh

Report data

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