Pyraclofos_CONF98_water

Title:	Pyraclofos_CONF98_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393511
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_CONF98_water
Cl	-6.642845	-0.578710	-1.267572
S	2.892038	0.476559	-1.377790
P	3.314251	0.267837	0.641797
O	2.071454	0.947647	1.443673
O	4.479022	1.277051	0.987766
O	3.609491	-1.125551	1.043882
N	-1.174435	-0.255171	0.945520
N	-0.748309	-1.177787	1.812714
C	2.709047	-1.268586	-1.916616
C	1.364049	-1.893587	-1.601275
C	0.866875	0.301083	1.407184
C	-2.473757	-0.334686	0.408111
C	-0.221168	0.664365	0.663952
C	0.491936	-0.857238	2.105442
C	0.195028	-1.217720	-2.296015
C	4.379549	2.701944	1.216104
C	-3.363595	-1.289189	0.888171
C	-2.873951	0.535727	-0.599452
C	-4.644309	-1.368341	0.368330
C	-4.156809	0.461747	-1.114780
C	3.924939	3.470886	0.001148
C	-5.037706	-0.488896	-0.626898
H	3.535786	-1.843255	-1.503935
H	2.864677	-1.211046	-2.995611
H	1.422916	-2.937624	-1.921618
H	1.209191	-1.918113	-0.520659
H	-0.362075	1.498717	-0.001478
H	-0.746655	-1.700471	-2.033455
H	0.301316	-1.268353	-3.381157
H	0.113283	-0.165422	-2.020938
H	1.069927	-1.447610	2.799083
H	5.387679	2.996253	1.500017
H	3.725915	2.883314	2.069234
H	-3.067539	-1.975604	1.667361
H	-2.203368	1.279629	-1.005286
H	-5.327735	-2.114826	0.748974
H	-4.456202	1.146630	-1.895951
H	4.555203	3.268434	-0.864347
H	2.885503	3.266588	-0.259178
H	3.997235	4.535963	0.222509

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	1.730607
S2	P3	2.073779
S2	C9	1.835579
P3	O6	1.479990
P3	O5	1.579525
P3	O4	1.627787
O4	C11	1.367621
O5	C16	1.446497
N7	C12	1.408321
N7	C13	1.354085
N7	N8	1.335975
N8	C14	1.314020
C9	H23	1.088139
C9	H24	1.091678
C9	C10	1.516274
C10	H25	1.093663
C10	H26	1.091931
C10	C15	1.518575
C11	C13	1.366823
C11	C14	1.403514
C12	C18	1.390308
C12	C17	1.390448
C13	H27	1.076473
C14	H31	1.078773
C15	H28	1.090300
C15	H29	1.091510
C15	H30	1.090725
C16	H32	1.087911
C16	H33	1.089937
C16	C21	1.507999
C17	H34	1.079792
C17	C19	1.384459
C18	H35	1.080635
C18	C20	1.384471
C19	C22	1.385158
C19	H36	1.081296
C20	C22	1.384821
C20	H37	1.081170
C21	H40	1.090237
C21	H39	1.090841
C21	H38	1.089633

Solvation input


CPCM Dielectric	-0.03698567Eh
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	-2079.46379871	Eh
Nuclear Repulsion	2319.27866057	Eh
Electronic Energy	-4398.74245928	Eh
One Electron Energy	-7469.43030342	Eh
Two Electron Energy	3070.68784414	Eh
Potential Energy	-4152.99483081	Eh
Kinetic Energy	2073.53103210	Eh
Virial Ratio	2.00286119
Dispersion correction	-0.022031780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.81812	-20.04950	-0.23139
y	4.64512	-2.44008	2.20504
z	-7.67720	6.34288	-1.33432
μ [Debye]			6.57739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46379871	Eh
Final Single Point Energy	-2079.48583049
CPCM Dielectric	-0.03698567	Eh
Nuclear Repulsion	2319.27866057	Eh
Dispersion correction	-0.022031780	Eh

Report data

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