Pyraclofos_CONF500_octanol

Title:	Pyraclofos_CONF500_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393614
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_CONF500_octanol
Cl	-6.909413	-0.547008	1.289610
S	3.921708	-0.812745	-0.766163
P	2.883921	0.828548	-0.060206
O	1.804770	1.227182	-1.215971
O	3.954282	1.973349	-0.285651
O	2.267655	0.665439	1.274787
N	-1.434056	-0.040295	-0.850663
N	-1.038658	-0.779555	-1.887261
C	3.404614	-2.108227	0.422741
C	2.031424	-2.691372	0.151421
C	0.600163	0.589078	-1.242801
C	-2.735227	-0.178576	-0.333617
C	-0.472580	0.809231	-0.421602
C	0.199743	-0.414668	-2.138880
C	1.723363	-3.836072	1.106054
C	3.651668	3.374876	-0.068388
C	-3.755026	-0.657281	-1.146900
C	-3.001333	0.168674	0.984808
C	-5.038928	-0.779909	-0.643744
C	-4.287686	0.060222	1.485085
C	3.873087	3.772989	1.368442
C	-5.300113	-0.413013	0.666835
H	3.492435	-1.713647	1.433591
H	4.176379	-2.871644	0.309028
H	1.270981	-1.914395	0.253492
H	1.984067	-3.044355	-0.880857
H	-0.615892	1.508891	0.384405
H	0.740554	-4.259318	0.896506
H	1.722951	-3.501927	2.145031
H	2.454997	-4.641362	1.016776
H	0.765251	-0.870571	-2.937253
H	2.631869	3.597458	-0.387604
H	4.327257	3.911742	-0.731640
H	-3.556705	-0.929023	-2.174028
H	-2.213751	0.513282	1.641299
H	-5.829795	-1.149732	-1.281900
H	-4.486382	0.334585	2.512015
H	3.161552	3.295921	2.039858
H	4.882234	3.531247	1.700404
H	3.742926	4.851002	1.458419

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	1.730795
S2	P3	2.066209
S2	C9	1.832799
P3	O5	1.583372
P3	O4	1.630726
P3	O6	1.479390
O4	C11	1.363442
O5	C16	1.450192
N7	C13	1.352858
N7	C12	1.406949
N7	N8	1.333184
N8	C14	1.315329
C9	H23	1.088680
C9	C10	1.516352
C9	H24	1.091493
C10	H26	1.091988
C10	C15	1.522026
C10	H25	1.091964
C11	C13	1.368800
C11	C14	1.403852
C12	C18	1.389115
C12	C17	1.389452
C13	H27	1.076898
C14	H31	1.079373
C15	H29	1.091387
C15	H30	1.091673
C15	H28	1.090395
C16	C21	1.507316
C16	H32	1.091527
C16	H33	1.088370
C17	C19	1.384416
C17	H34	1.080818
C18	H35	1.081675
C18	C20	1.384465
C19	C22	1.385802
C19	H36	1.081426
C20	C22	1.385097
C20	H37	1.081360
C21	H39	1.089502
C21	H40	1.089564
C21	H38	1.088428

Solvation input


CPCM Dielectric	-0.02716077Eh
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	-2079.47586755	Eh
Nuclear Repulsion	2258.36689246	Eh
Electronic Energy	-4337.84276000	Eh
One Electron Energy	-7348.15240553	Eh
Two Electron Energy	3010.30964553	Eh
Potential Energy	-4153.02043945	Eh
Kinetic Energy	2073.54457190	Eh
Virial Ratio	2.00286046
Dispersion correction	-0.019103399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.27277	-24.71117	0.56161
y	-3.05538	3.77779	0.72240
z	5.79383	-5.68856	0.10527
μ [Debye]			2.34115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47586755	Eh
Final Single Point Energy	-2079.49497094
CPCM Dielectric	-0.02716077	Eh
Nuclear Repulsion	2258.36689246	Eh
Dispersion correction	-0.019103399	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License