Pyraclofos_CONF240_water

Title:	Pyraclofos_CONF240_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393558
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_CONF240_water
Cl	-7.322863	-0.149433	-0.858855
S	2.285307	-0.294782	-1.323466
P	2.837345	-0.103393	0.659397
O	1.648044	0.848280	1.221504
O	4.096740	0.843965	0.796613
O	3.040633	-1.371370	1.392780
N	-1.722122	-0.082181	1.030423
N	-1.353574	-0.868946	2.043931
C	3.374272	-1.681462	-1.834707
C	4.845366	-1.328560	-1.950733
C	0.384634	0.324878	1.329571
C	-3.055791	-0.097909	0.572993
C	-0.692917	0.661422	0.557953
C	-0.075287	-0.635992	2.242213
C	5.136608	-0.198286	-2.921632
C	4.223497	2.144720	0.179557
C	-4.009563	-0.851458	1.248542
C	-3.425440	0.635101	-0.548682
C	-5.321291	-0.870595	0.805428
C	-4.737881	0.619780	-0.989982
C	5.688472	2.441251	0.002615
C	-5.681129	-0.132373	-0.310068
H	2.969810	-1.971985	-2.805677
H	3.208451	-2.514224	-1.153226
H	5.256573	-1.100607	-0.964733
H	5.353655	-2.237608	-2.284384
H	-0.776487	1.362650	-0.254719
H	4.751543	-0.425089	-3.917463
H	6.210145	-0.033205	-3.011633
H	4.685782	0.741274	-2.599614
H	0.468154	-1.147925	3.020495
H	3.744595	2.878624	0.828498
H	3.708877	2.151474	-0.783961
H	-3.740749	-1.427524	2.121337
H	-2.708473	1.225003	-1.101494
H	-6.053760	-1.461035	1.338397
H	-5.011385	1.195340	-1.863373
H	5.798558	3.433740	-0.433849
H	6.217392	2.434480	0.955606
H	6.163866	1.724966	-0.668142

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	1.731112
S2	P3	2.067153
S2	C9	1.835781
P3	O6	1.478831
P3	O5	1.581895
P3	O4	1.623602
O4	C11	1.371799
O5	C16	1.445264
N7	C12	1.410022
N7	C13	1.354783
N7	N8	1.334925
N8	C14	1.314382
C9	C10	1.517274
C9	H24	1.088763
C9	H23	1.091227
C10	H25	1.092360
C10	C15	1.518218
C10	H26	1.093640
C11	C13	1.367396
C11	C14	1.402752
C12	C18	1.390000
C12	C17	1.390641
C13	H27	1.076634
C14	H31	1.078483
C15	H29	1.089878
C15	H28	1.091510
C15	H30	1.090740
C16	C21	1.505122
C16	H32	1.090452
C16	H33	1.092358
C17	C19	1.384683
C17	H34	1.079761
C18	H35	1.080568
C18	C20	1.384732
C19	H36	1.081289
C19	C22	1.385203
C20	H37	1.081150
C20	C22	1.384823
C21	H39	1.089951
C21	H38	1.089795
C21	H40	1.090403

Solvation input


CPCM Dielectric	-0.03870037Eh
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	-2079.46615041	Eh
Nuclear Repulsion	2232.87379609	Eh
Electronic Energy	-4312.33994650	Eh
One Electron Energy	-7296.84797259	Eh
Two Electron Energy	2984.50802609	Eh
Potential Energy	-4152.99315549	Eh
Kinetic Energy	2073.52700508	Eh
Virial Ratio	2.00286427
Dispersion correction	-0.018982191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.12389	-44.13739	0.98650
y	5.19272	-3.26371	1.92901
z	-12.56028	10.14928	-2.41100
μ [Debye]			8.23918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46615041	Eh
Final Single Point Energy	-2079.4851326
CPCM Dielectric	-0.03870037	Eh
Nuclear Repulsion	2232.87379609	Eh
Dispersion correction	-0.018982191	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License