Pyraclofos_CONF338_water

Title:	Pyraclofos_CONF338_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393550
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_CONF338_water
Cl	-7.156971	-0.970432	1.147693
S	4.515375	-0.499130	-0.597804
P	2.800092	0.389175	0.113417
O	1.757941	0.182963	-1.117077
O	3.075578	1.951176	0.003724
O	2.300358	-0.111153	1.416465
N	-1.662124	0.530235	-0.430372
N	-1.402775	1.781846	-0.817014
C	4.301604	-2.194022	0.078619
C	3.166106	-2.995649	-0.528459
C	0.453157	0.552875	-0.901295
C	-2.969959	0.165783	-0.050082
C	-0.558204	-0.254881	-0.460024
C	-0.120399	1.816808	-1.103876
C	3.269576	-3.179161	-2.031297
C	3.527788	2.740631	1.131177
C	-3.286276	-1.163182	0.206911
C	-3.952708	1.143260	0.065131
C	-4.573028	-1.512872	0.580998
C	-5.240854	0.793261	0.432179
C	4.996001	2.550045	1.415074
C	-5.546057	-0.533271	0.689343
H	4.208692	-2.116509	1.159907
H	5.261974	-2.667439	-0.131544
H	3.185390	-3.972115	-0.036277
H	2.204957	-2.549360	-0.264010
H	-0.550302	-1.293654	-0.177107
H	4.222471	-3.632543	-2.309030
H	3.185438	-2.229816	-2.561248
H	2.474585	-3.829288	-2.396354
H	0.347376	2.724752	-1.450716
H	2.920111	2.505755	2.005664
H	3.317417	3.769797	0.845647
H	-2.549835	-1.949234	0.116397
H	-3.723797	2.180454	-0.128532
H	-4.805768	-2.549894	0.779215
H	-5.997026	1.561509	0.517443
H	5.220213	1.546607	1.776805
H	5.603789	2.747825	0.532463
H	5.294935	3.254716	2.191585

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	1.730965
S2	P3	2.058426
S2	C9	1.837364
P3	O6	1.482564
P3	O5	1.589897
P3	O4	1.625644
O4	C11	1.373265
O5	C16	1.448752
N7	N8	1.335397
N7	C13	1.354963
N7	C12	1.409921
N8	C14	1.314534
C9	C10	1.516742
C9	H24	1.091147
C9	H23	1.088037
C10	H25	1.093664
C10	C15	1.517532
C10	H26	1.092206
C11	C14	1.402687
C11	C13	1.367494
C12	C17	1.390054
C12	C18	1.390874
C13	H27	1.076640
C14	H31	1.078644
C15	H28	1.091192
C15	H29	1.090497
C15	H30	1.089928
C16	C21	1.507505
C16	H32	1.090489
C16	H33	1.088561
C17	C19	1.384902
C17	H34	1.080933
C18	H35	1.079665
C18	C20	1.384393
C19	H36	1.081144
C19	C22	1.384970
C20	H37	1.081328
C20	C22	1.385269
C21	H38	1.089958
C21	H40	1.090363
C21	H39	1.089736

Solvation input


CPCM Dielectric	-0.03431856Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2079.46416736	Eh
Nuclear Repulsion	2237.44097411	Eh
Electronic Energy	-4316.90514147	Eh
One Electron Energy	-7306.58993222	Eh
Two Electron Energy	2989.68479075	Eh
Potential Energy	-4152.99126778	Eh
Kinetic Energy	2073.52710042	Eh
Virial Ratio	2.00286327
Dispersion correction	-0.018574568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.01681	-33.55547	1.46134
y	-4.88060	4.22033	-0.66027
z	-1.47754	1.46354	-0.01400
μ [Debye]			4.07613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46416736	Eh
Final Single Point Energy	-2079.48274193
CPCM Dielectric	-0.03431856	Eh
Nuclear Repulsion	2237.44097411	Eh
Dispersion correction	-0.018574568	Eh

Report data

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