Pyraclofos_CONF16_water

Title:	Pyraclofos_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393574
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_CONF16_water
Cl	-6.649997	-1.784799	0.542231
S	3.394760	-0.440800	-0.982459
P	2.944298	0.539892	0.788520
O	1.915524	1.724100	0.357025
O	4.206272	1.382988	1.228635
O	2.443715	-0.333932	1.872901
N	-1.344488	0.647939	-0.344892
N	-1.010233	1.114796	-1.550077
C	2.880371	-2.157323	-0.579995
C	1.388676	-2.401533	-0.686790
C	0.685334	1.369568	-0.125422
C	-2.609718	0.067615	-0.132000
C	-0.344985	0.780550	0.558059
C	0.224807	1.552699	-1.436736
C	0.826559	-2.170064	-2.077804
C	5.024731	2.211163	0.370531
C	-3.661177	0.363925	-0.990702
C	-2.805827	-0.804376	0.931593
C	-4.904111	-0.211129	-0.786563
C	-4.052337	-1.368490	1.145688
C	4.632100	3.662672	0.461959
C	-5.094567	-1.070371	0.283624
H	3.270871	-2.418028	0.400906
H	3.423749	-2.756043	-1.312624
H	1.222601	-3.441498	-0.392649
H	0.856917	-1.791179	0.045257
H	-0.436939	0.489918	1.590828
H	-0.244653	-2.367718	-2.100214
H	1.301405	-2.826371	-2.808845
H	0.975987	-1.141730	-2.408115
H	0.745025	1.982522	-2.278400
H	4.979843	1.854007	-0.660472
H	6.043747	2.061569	0.722171
H	-3.521465	1.041740	-1.820121
H	-1.995844	-1.069233	1.597359
H	-5.716917	0.022973	-1.460012
H	-4.195446	-2.045814	1.976040
H	5.346826	4.252580	-0.112057
H	3.641762	3.850112	0.050756
H	4.660253	4.018909	1.491088

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	1.731083
S2	P3	2.073895
S2	C9	1.836580
P3	O5	1.580218
P3	O4	1.626933
P3	O6	1.479876
O4	C11	1.368143
O5	C16	1.446406
N7	C12	1.408157
N7	C13	1.353482
N7	N8	1.334973
N8	C14	1.315268
C9	C10	1.515321
C9	H23	1.087485
C9	H24	1.091087
C10	H26	1.091418
C10	H25	1.093447
C10	C15	1.518049
C11	C13	1.369542
C11	C14	1.401844
C12	C17	1.389509
C12	C18	1.389265
C13	H27	1.076817
C14	H31	1.078783
C15	H28	1.089525
C15	H30	1.090369
C15	H29	1.091164
C16	H33	1.088312
C16	C21	1.506452
C16	H32	1.092036
C17	H34	1.080226
C17	C19	1.384646
C18	H35	1.081419
C18	C20	1.384864
C19	H36	1.081199
C19	C22	1.385594
C20	H37	1.081079
C20	C22	1.385017
C21	H40	1.089405
C21	H39	1.088573
C21	H38	1.090100

Solvation input


CPCM Dielectric	-0.03391135Eh
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	-2079.46430842	Eh
Nuclear Repulsion	2301.07235632	Eh
Electronic Energy	-4380.53666474	Eh
One Electron Energy	-7433.36921430	Eh
Two Electron Energy	3052.83254956	Eh
Potential Energy	-4153.00445802	Eh
Kinetic Energy	2073.54014960	Eh
Virial Ratio	2.00285703
Dispersion correction	-0.021006493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.61130	-24.46021	1.15109
y	1.46745	-1.23414	0.23331
z	-8.24129	7.25290	-0.98839
μ [Debye]			3.90176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46430842	Eh
Final Single Point Energy	-2079.48531491
CPCM Dielectric	-0.03391135	Eh
Nuclear Repulsion	2301.07235632	Eh
Dispersion correction	-0.021006493	Eh

Report data

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