Pyraclofos_CONF138_octanol

Title:	Pyraclofos_CONF138_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393683
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_CONF138_octanol
Cl	-6.611702	-2.095406	-0.270204
S	3.069549	0.449257	-1.194713
P	2.836773	0.279017	0.860399
O	1.805513	1.489739	1.198666
O	4.142811	0.807527	1.579853
O	2.425825	-1.052561	1.349956
N	-1.502275	0.810915	0.265920
N	-1.322784	1.955922	-0.393252
C	3.208871	-1.309200	-1.719348
C	2.012149	-1.759979	-2.538263
C	0.527267	1.411399	0.723249
C	-2.719000	0.113870	0.148193
C	-0.405900	0.438569	0.967052
C	-0.092571	2.336614	-0.129204
C	0.688695	-1.732914	-1.793322
C	4.835810	2.019186	1.203088
C	-2.763854	-1.259148	0.357050
C	-3.876929	0.804283	-0.189965
C	-3.964637	-1.939618	0.238708
C	-5.074045	0.122744	-0.324173
C	6.187944	1.684215	0.630457
C	-5.112931	-1.245288	-0.105215
H	3.346573	-1.933155	-0.837941
H	4.124927	-1.364836	-2.306285
H	1.941479	-1.160401	-3.448988
H	2.232316	-2.780998	-2.864106
H	-0.369049	-0.443219	1.584365
H	0.381803	-0.713707	-1.557812
H	0.744003	-2.293628	-0.858804
H	-0.101522	-2.177170	-2.399496
H	0.313955	3.244971	-0.547209
H	4.925628	2.612093	2.112857
H	4.248118	2.605647	0.492683
H	-1.869796	-1.819750	0.595683
H	-3.851129	1.872573	-0.351554
H	-3.991068	-3.008429	0.401790
H	-5.971031	0.665226	-0.590474
H	6.716440	2.609893	0.399359
H	6.795027	1.120859	1.339280
H	6.101217	1.108966	-0.291425

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	1.730964
S2	C9	1.840332
S2	P3	2.075247
P3	O6	1.477039
P3	O4	1.625967
P3	O5	1.581984
O4	C11	1.366042
O5	C16	1.445793
N7	C13	1.353612
N7	N8	1.333329
N7	C12	1.407178
N8	C14	1.314561
C9	H23	1.088651
C9	H24	1.089380
C9	C10	1.518541
C10	C15	1.518947
C10	H26	1.094133
C10	H25	1.092661
C11	C14	1.402461
C11	C13	1.369905
C12	C17	1.389536
C12	C18	1.389899
C13	H27	1.077025
C14	H31	1.079400
C15	H29	1.091230
C15	H28	1.090152
C15	H30	1.090529
C16	H32	1.089626
C16	C21	1.506114
C16	H33	1.092700
C17	C19	1.385252
C17	H34	1.081924
C18	C20	1.384050
C18	H35	1.080750
C19	H36	1.081504
C19	C22	1.385264
C20	H37	1.081567
C20	C22	1.385989
C21	H38	1.090685
C21	H40	1.090091
C21	H39	1.090115

Solvation input


CPCM Dielectric	-0.02765992Eh
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	-2079.47376390	Eh
Nuclear Repulsion	2288.93418559	Eh
Electronic Energy	-4368.40794949	Eh
One Electron Energy	-7409.10436061	Eh
Two Electron Energy	3040.69641113	Eh
Potential Energy	-4153.00251974	Eh
Kinetic Energy	2073.52875584	Eh
Virial Ratio	2.00286710
Dispersion correction	-0.020610788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.74976	-29.31888	1.43088
y	0.77144	-0.24906	0.52238
z	-9.01430	8.10919	-0.90511
μ [Debye]			4.50373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.4737639	Eh
Final Single Point Energy	-2079.49437469
CPCM Dielectric	-0.02765992	Eh
Nuclear Repulsion	2288.93418559	Eh
Dispersion correction	-0.020610788	Eh

Report data

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