Pyraclofos_CONF449_water

Title:	Pyraclofos_CONF449_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393539
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_CONF449_water
Cl	-7.370569	-0.951553	0.357418
S	4.419653	-0.441050	-1.238923
P	3.038967	0.388122	0.037548
O	1.682774	0.425160	-0.848932
O	3.409068	1.934356	0.043189
O	2.887726	-0.282685	1.349273
N	-1.642634	0.484264	0.215061
N	-1.184821	1.473435	0.982543
C	4.341970	-2.200891	-0.721252
C	3.026283	-2.900520	-1.007130
C	0.467885	0.632577	-0.253388
C	-3.006747	0.135294	0.248961
C	-0.668211	-0.067037	-0.549383
C	0.098084	1.581550	0.713256
C	2.610857	-2.878145	-2.466942
C	4.511176	2.427626	0.844320
C	-3.557627	-0.640976	-0.763550
C	-3.808641	0.578526	1.294606
C	-4.899359	-0.981017	-0.727351
C	-5.152781	0.248344	1.325898
C	4.045491	2.861206	2.210541
C	-5.691803	-0.531808	0.315666
H	4.607106	-2.253674	0.333029
H	5.154872	-2.661952	-1.284496
H	3.154385	-3.934605	-0.676111
H	2.233485	-2.485634	-0.380908
H	-0.825078	-0.891475	-1.224217
H	2.399977	-1.865538	-2.812012
H	1.708200	-3.469759	-2.618887
H	3.391121	-3.292566	-3.107487
H	0.703694	2.326423	1.206499
H	4.917659	3.266502	0.282655
H	5.294989	1.669636	0.915624
H	-2.963744	-0.982420	-1.599901
H	-3.394392	1.180566	2.089937
H	-5.316591	-1.586528	-1.519971
H	-5.768294	0.599762	2.142593
H	4.888814	3.294712	2.748713
H	3.266843	3.621083	2.144409
H	3.670500	2.024315	2.798192

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	1.730949
S2	C9	1.836044
S2	P3	2.055042
P3	O6	1.481040
P3	O5	1.589920
P3	O4	1.620641
O4	C11	1.368813
O5	C16	1.449058
N7	N8	1.333072
N7	C12	1.408451
N7	C13	1.355658
N8	C14	1.315313
C9	H23	1.088389
C9	C10	1.517313
C9	H24	1.091160
C10	H26	1.092160
C10	H25	1.093305
C10	C15	1.517936
C11	C14	1.404173
C11	C13	1.366670
C12	C17	1.389691
C12	C18	1.390274
C13	H27	1.076897
C14	H31	1.079300
C15	H30	1.091263
C15	H28	1.090375
C15	H29	1.089901
C16	H33	1.092701
C16	H32	1.088306
C16	C21	1.507121
C17	C19	1.384624
C17	H34	1.081094
C18	C20	1.384454
C18	H35	1.080095
C19	C22	1.384789
C19	H36	1.081190
C20	H37	1.081361
C20	C22	1.385551
C21	H38	1.090298
C21	H39	1.089990
C21	H40	1.089192

Solvation input


CPCM Dielectric	-0.03541238Eh
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	-2079.46430030	Eh
Nuclear Repulsion	2229.30848284	Eh
Electronic Energy	-4308.77278315	Eh
One Electron Energy	-7290.25310105	Eh
Two Electron Energy	2981.48031791	Eh
Potential Energy	-4153.00371984	Eh
Kinetic Energy	2073.53941954	Eh
Virial Ratio	2.00285738
Dispersion correction	-0.018599560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.69511	-31.28310	1.41202
y	-4.05777	3.47567	-0.58210
z	-1.17728	0.12880	-1.04848
μ [Debye]			4.70880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.4643003	Eh
Final Single Point Energy	-2079.48289986
CPCM Dielectric	-0.03541238	Eh
Nuclear Repulsion	2229.30848284	Eh
Dispersion correction	-0.018599560	Eh

Report data

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