Pyraclofos_CONF197_water

Title:	Pyraclofos_CONF197_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393570
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_CONF197_water
Cl	-7.130175	1.146430	0.171468
S	3.032161	-0.416163	-1.593507
P	2.949387	0.425295	0.292183
O	1.927364	-0.440991	1.200751
O	2.090257	1.738174	0.055892
O	4.248488	0.524150	0.993694
N	-1.488690	-0.577702	0.439050
N	-1.116935	-1.757649	-0.063184
C	4.458607	-1.547975	-1.391984
C	4.168970	-2.761277	-0.528069
C	0.644303	-0.692212	0.792020
C	-2.835714	-0.169326	0.377843
C	-0.450471	0.110409	0.967735
C	0.179834	-1.843363	0.139989
C	5.372371	-3.690624	-0.480685
C	2.576118	2.872311	-0.703172
C	-3.683403	-0.714921	-0.578713
C	-3.317822	0.777539	1.273008
C	-5.007569	-0.313976	-0.639017
C	-4.637841	1.190286	1.204463
C	3.385727	3.808943	0.155078
C	-5.476994	0.639415	0.250336
H	5.306771	-0.974074	-1.020964
H	4.693937	-1.848580	-2.414324
H	3.913006	-2.449010	0.486350
H	3.300302	-3.291150	-0.923794
H	-0.549000	1.090642	1.402758
H	5.635991	-4.053058	-1.475221
H	5.166139	-4.559608	0.144136
H	6.247078	-3.186366	-0.067226
H	0.737270	-2.713619	-0.169840
H	1.679804	3.359901	-1.081078
H	3.152842	2.523825	-1.562628
H	-3.320796	-1.448425	-1.284146
H	-2.683331	1.197314	2.041514
H	-5.660942	-0.742910	-1.386079
H	-5.003225	1.928148	1.905069
H	4.309619	3.348624	0.503045
H	3.653019	4.683801	-0.438090
H	2.816565	4.152650	1.018338

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	1.730980
S2	P3	2.066574
S2	C9	1.832037
P3	O5	1.586691
P3	O6	1.479714
P3	O4	1.618789
O4	C11	1.369824
O5	C16	1.448622
N7	C12	1.408897
N7	N8	1.335184
N7	C13	1.353109
N8	C14	1.315384
C9	H23	1.089220
C9	C10	1.517347
C9	H24	1.091294
C10	C15	1.521218
C10	H25	1.091821
C10	H26	1.091764
C11	C14	1.402150
C11	C13	1.368797
C12	C18	1.389353
C12	C17	1.389694
C13	H27	1.076945
C14	H31	1.078923
C15	H30	1.091026
C15	H29	1.089984
C15	H28	1.090851
C16	C21	1.506433
C16	H33	1.092116
C16	H32	1.088088
C17	H34	1.080346
C17	C19	1.384850
C18	C20	1.384741
C18	H35	1.081384
C19	H36	1.081195
C19	C22	1.385736
C20	H37	1.081108
C20	C22	1.384917
C21	H40	1.089632
C21	H38	1.089289
C21	H39	1.090261

Solvation input


CPCM Dielectric	-0.03627885Eh
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	-2079.46631718	Eh
Nuclear Repulsion	2239.91203544	Eh
Electronic Energy	-4319.37835262	Eh
One Electron Energy	-7310.96254076	Eh
Two Electron Energy	2991.58418814	Eh
Potential Energy	-4152.99593472	Eh
Kinetic Energy	2073.52961753	Eh
Virial Ratio	2.00286309
Dispersion correction	-0.018379161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.89264	-37.86564	0.02700
y	-4.92835	5.71368	0.78533
z	-4.91332	3.75200	-1.16133
μ [Debye]			3.56409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46631718	Eh
Final Single Point Energy	-2079.48469635
CPCM Dielectric	-0.03627885	Eh
Nuclear Repulsion	2239.91203544	Eh
Dispersion correction	-0.018379161	Eh

Report data

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