Pyraclofos_CONF214_octanol

Title:	Pyraclofos_CONF214_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393668
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_CONF214_octanol
Cl	-6.622403	-0.578914	-1.270607
S	2.781155	0.722355	-1.407227
P	3.284386	0.334110	0.569635
O	2.082151	0.960115	1.472987
O	4.470286	1.308158	0.944767
O	3.575904	-1.089571	0.833735
N	-1.172411	-0.213607	0.975925
N	-0.753460	-1.135967	1.844566
C	2.508331	-0.963055	-2.071982
C	1.182467	-1.591400	-1.685488
C	0.871553	0.332307	1.439391
C	-2.471662	-0.291240	0.440470
C	-0.216057	0.703061	0.697072
C	0.487946	-0.823215	2.138862
C	0.990659	-2.927768	-2.387526
C	4.392070	2.696952	1.331443
C	-2.821791	0.465205	-0.671832
C	-3.407791	-1.138778	1.022817
C	-4.101087	0.381660	-1.194964
C	-4.683326	-1.231197	0.493118
C	3.854064	3.593752	0.244343
C	-5.025885	-0.468203	-0.611684
H	3.355232	-1.588521	-1.793080
H	2.562869	-0.812694	-3.152302
H	1.141136	-1.739654	-0.604965
H	0.366388	-0.913009	-1.944000
H	-0.358008	1.536648	0.030744
H	0.987095	-2.814431	-3.473129
H	0.041966	-3.382506	-2.100511
H	1.783823	-3.631617	-2.129502
H	1.064857	-1.418609	2.829889
H	5.419537	2.964906	1.571641
H	3.804139	2.784071	2.245798
H	-2.110906	1.119137	-1.157886
H	-3.148333	-1.731495	1.888120
H	-4.362010	0.975099	-2.060527
H	-5.403186	-1.896277	0.950523
H	3.940422	4.628743	0.577747
H	4.423838	3.495469	-0.679661
H	2.799393	3.412202	0.032489

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	1.730695
S2	P3	2.076526
S2	C9	1.832195
P3	O6	1.477024
P3	O5	1.579827
P3	O4	1.628894
O4	C11	1.364118
O5	C16	1.443740
N7	C13	1.353755
N7	C12	1.407406
N7	N8	1.334468
N8	C14	1.313588
C9	C10	1.517271
C9	H24	1.092096
C9	H23	1.089144
C10	C15	1.521686
C10	H25	1.091429
C10	H26	1.092258
C11	C13	1.367988
C11	C14	1.404153
C12	C17	1.389969
C12	C18	1.390606
C13	H27	1.076573
C14	H31	1.079277
C15	H30	1.091370
C15	H29	1.090497
C15	H28	1.091509
C16	H32	1.088661
C16	H33	1.090549
C16	C21	1.508472
C17	H34	1.081311
C17	C19	1.384646
C18	H35	1.080454
C18	C20	1.384237
C19	C22	1.384823
C19	H36	1.081411
C20	C22	1.385675
C20	H37	1.081549
C21	H38	1.090790
C21	H40	1.090951
C21	H39	1.089993

Solvation input


CPCM Dielectric	-0.03039729Eh
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	-2079.47364245	Eh
Nuclear Repulsion	2299.22063072	Eh
Electronic Energy	-4378.69427317	Eh
One Electron Energy	-7429.28573158	Eh
Two Electron Energy	3050.59145841	Eh
Potential Energy	-4153.00110479	Eh
Kinetic Energy	2073.52746234	Eh
Virial Ratio	2.00286766
Dispersion correction	-0.020632868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.05899	-21.30124	-0.24225
y	1.44379	0.69705	2.14084
z	-7.12015	6.09887	-1.02129
μ [Debye]			6.06041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47364245	Eh
Final Single Point Energy	-2079.49427532
CPCM Dielectric	-0.03039729	Eh
Nuclear Repulsion	2299.22063072	Eh
Dispersion correction	-0.020632868	Eh

Report data

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