Pyraclofos_CONF205_octanol

Title:	Pyraclofos_CONF205_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393670
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_CONF205_octanol
Cl	-6.647889	-1.106977	1.171041
S	3.479217	-1.060707	-0.626228
P	3.019346	0.744982	0.274301
O	2.030116	1.503993	-0.775945
O	4.340806	1.592150	0.058005
O	2.476055	0.657961	1.648455
N	-1.265774	0.319452	-0.792303
N	-0.932180	0.049281	-2.054919
C	2.831047	-2.252041	0.612655
C	1.329482	-2.456398	0.571696
C	0.785466	0.989092	-0.988641
C	-2.546305	-0.017555	-0.316542
C	-0.254696	0.897928	-0.101650
C	0.312791	0.446237	-2.193406
C	0.814178	-2.997781	-0.749726
C	4.665060	2.731141	0.894021
C	-3.580899	-0.229976	-1.220481
C	-2.779416	-0.146639	1.047293
C	-4.841649	-0.570140	-0.762096
C	-4.044255	-0.473748	1.507400
C	3.771895	3.920467	0.642851
C	-5.068977	-0.686290	0.599952
H	3.174688	-1.946496	1.599186
H	3.354422	-3.177088	0.363220
H	1.089493	-3.160114	1.374095
H	0.820389	-1.525443	0.826488
H	-0.342781	1.216970	0.923068
H	1.256343	-3.969856	-0.977019
H	1.042698	-2.328876	-1.579810
H	-0.268479	-3.125214	-0.721269
H	0.834971	0.335535	-3.131562
H	5.698401	2.963308	0.643603
H	4.635842	2.427927	1.941838
H	-3.409734	-0.131394	-2.283000
H	-1.985132	-0.012429	1.769244
H	-5.640694	-0.735125	-1.471955
H	-4.215764	-0.571936	2.570737
H	3.763777	4.202709	-0.410126
H	2.746076	3.747072	0.969476
H	4.155167	4.768910	1.211421

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	1.730920
S2	P3	2.069528
S2	C9	1.836908
P3	O4	1.630242
P3	O5	1.584530
P3	O6	1.480215
O4	C11	1.363641
O5	C16	1.449608
N7	C12	1.407012
N7	C13	1.354221
N7	N8	1.333595
N8	C14	1.314042
C9	C10	1.515961
C9	H23	1.088435
C9	H24	1.091719
C10	H25	1.093917
C10	C15	1.518153
C10	H26	1.091225
C11	C14	1.403414
C11	C13	1.370037
C12	C18	1.389622
C12	C17	1.390185
C13	H27	1.076844
C14	H31	1.079381
C15	H30	1.090502
C15	H29	1.090273
C15	H28	1.091834
C16	H32	1.088303
C16	H33	1.091198
C16	C21	1.508419
C17	C19	1.383950
C17	H34	1.080723
C18	H35	1.081717
C18	C20	1.385105
C19	C22	1.385765
C19	H36	1.081477
C20	C22	1.385168
C20	H37	1.081546
C21	H38	1.090178
C21	H40	1.090883
C21	H39	1.090438

Solvation input


CPCM Dielectric	-0.02612758Eh
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	-2079.47462787	Eh
Nuclear Repulsion	2303.25704050	Eh
Electronic Energy	-4382.73166837	Eh
One Electron Energy	-7437.89105022	Eh
Two Electron Energy	3055.15938185	Eh
Potential Energy	-4153.01382973	Eh
Kinetic Energy	2073.53920186	Eh
Virial Ratio	2.00286246
Dispersion correction	-0.021185335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.17982	-21.41944	0.76038
y	-0.20710	0.48062	0.27352
z	1.46705	-0.92535	0.54170
μ [Debye]			2.47277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47462787	Eh
Final Single Point Energy	-2079.49581321
CPCM Dielectric	-0.02612758	Eh
Nuclear Repulsion	2303.2570405	Eh
Dispersion correction	-0.021185335	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License