Pyraclofos_CONF55_water

Title:	Pyraclofos_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393524
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_CONF55_water
Cl	-6.712598	-1.878415	0.722865
S	3.443549	-0.227699	-0.858899
P	2.822069	0.866059	0.792251
O	1.717630	1.920610	0.225226
O	3.984768	1.863488	1.174383
O	2.355987	0.051163	1.934546
N	-1.448769	0.552078	-0.384745
N	-1.074759	0.787061	-1.644969
C	2.943471	-1.928227	-0.375026
C	1.486075	-2.242332	-0.646062
C	0.532034	1.412862	-0.233487
C	-2.702783	-0.029213	-0.115405
C	-0.503292	0.915355	0.512412
C	0.131457	1.305566	-1.572411
C	1.118257	-2.206717	-2.118577
C	4.754667	2.619681	0.210160
C	-3.726947	0.081202	-1.048008
C	-2.915897	-0.715119	1.073783
C	-4.960242	-0.492829	-0.792861
C	-4.154089	-1.277090	1.336872
C	6.174660	2.119050	0.179251
C	-5.168604	-1.165619	0.400359
H	3.211737	-2.083051	0.667379
H	3.597024	-2.564214	-0.974196
H	1.302970	-3.244223	-0.248611
H	0.847920	-1.567375	-0.072402
H	-0.632098	0.831574	1.578545
H	1.706721	-2.930318	-2.685127
H	1.291313	-1.223124	-2.556004
H	0.065835	-2.448900	-2.263849
H	0.674522	1.587150	-2.460863
H	4.706150	3.657750	0.533468
H	4.298618	2.569081	-0.781128
H	-3.570620	0.614366	-1.974293
H	-2.124167	-0.834694	1.800898
H	-5.752252	-0.403523	-1.523420
H	-4.313326	-1.809129	2.264357
H	6.752636	2.731520	-0.511909
H	6.643360	2.189458	1.160058
H	6.229473	1.086112	-0.161433

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	1.730897
S2	P3	2.075775
S2	C9	1.837391
P3	O4	1.628920
P3	O5	1.578847
P3	O6	1.478555
O4	C11	1.368891
O5	C16	1.447169
N7	C12	1.408188
N7	C13	1.353066
N7	N8	1.335389
N8	C14	1.314941
C9	C10	1.515297
C9	H23	1.087449
C9	H24	1.091153
C10	C15	1.518176
C10	H25	1.093289
C10	H26	1.091739
C11	C13	1.369591
C11	C14	1.401675
C12	C17	1.389551
C12	C18	1.389263
C13	H27	1.077149
C14	H31	1.078683
C15	H29	1.090296
C15	H28	1.091269
C15	H30	1.089655
C16	H32	1.088333
C16	H33	1.092334
C16	C21	1.505977
C17	H34	1.080142
C17	C19	1.384062
C18	H35	1.081587
C18	C20	1.384972
C19	H36	1.081190
C19	C22	1.385581
C20	H37	1.081041
C20	C22	1.385180
C21	H40	1.089050
C21	H38	1.089439
C21	H39	1.089321

Solvation input


CPCM Dielectric	-0.03416687Eh
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	-2079.46455173	Eh
Nuclear Repulsion	2292.60873775	Eh
Electronic Energy	-4372.07328948	Eh
One Electron Energy	-7416.44603568	Eh
Two Electron Energy	3044.37274620	Eh
Potential Energy	-4153.01673916	Eh
Kinetic Energy	2073.55218743	Eh
Virial Ratio	2.00285132
Dispersion correction	-0.020741424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.10881	-28.94969	1.15913
y	-2.18937	2.37036	0.18098
z	-9.35547	8.33178	-1.02369
μ [Debye]			3.95760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46455173	Eh
Final Single Point Energy	-2079.48529315
CPCM Dielectric	-0.03416687	Eh
Nuclear Repulsion	2292.60873775	Eh
Dispersion correction	-0.020741424	Eh

Report data

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