Pyraclofos_CONF307_water

Title:	Pyraclofos_CONF307_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393552
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_CONF307_water
Cl	-7.023186	-0.570390	-0.821214
S	2.618033	0.237479	-1.548875
P	3.186850	0.151260	0.436135
O	1.977219	-0.496757	1.291598
O	3.104044	1.663640	0.906832
O	4.423605	-0.612028	0.703870
N	-1.421780	0.202064	0.886555
N	-1.110080	1.202390	1.715267
C	3.366122	-1.310453	-2.179460
C	2.691739	-2.575866	-1.684344
C	0.702124	-0.007879	1.257193
C	-2.753808	0.020683	0.465789
C	-0.345908	-0.559473	0.575479
C	0.178001	1.094156	1.950720
C	3.354241	-3.808310	-2.281718
C	4.093305	2.641424	0.500069
C	-3.094292	-1.050468	-0.352401
C	-3.736788	0.912407	0.880702
C	-4.407733	-1.232058	-0.750225
C	-5.050402	0.730964	0.483967
C	4.142298	3.722472	1.546048
C	-5.380287	-0.340858	-0.329051
H	4.430535	-1.297355	-1.948127
H	3.269556	-1.220045	-3.262840
H	2.745217	-2.630773	-0.595219
H	1.632255	-2.550242	-1.947197
H	-0.375967	-1.415506	-0.076950
H	2.861894	-4.717902	-1.937914
H	4.404377	-3.871174	-1.992405
H	3.309101	-3.797914	-3.371699
H	0.682206	1.787633	2.605378
H	3.802187	3.042208	-0.471603
H	5.067712	2.161417	0.394416
H	-2.354684	-1.761727	-0.691371
H	-3.487664	1.748658	1.516596
H	-4.660710	-2.070058	-1.384727
H	-5.808296	1.428058	0.813892
H	4.876192	4.471270	1.248878
H	3.179087	4.221480	1.652295
H	4.441133	3.324713	2.515690

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	1.730326
S2	P3	2.066701
S2	C9	1.831220
P3	O6	1.477787
P3	O5	1.586098
P3	O4	1.617081
O4	C11	1.366035
O5	C16	1.449191
N7	N8	1.335879
N7	C12	1.408631
N7	C13	1.354329
N8	C14	1.313889
C9	H24	1.091426
C9	H23	1.089340
C9	C10	1.516971
C10	H25	1.091819
C10	C15	1.521408
C10	H26	1.091904
C11	C14	1.403626
C11	C13	1.366514
C12	C18	1.390530
C12	C17	1.390226
C13	H27	1.076736
C14	H31	1.078754
C15	H29	1.091073
C15	H30	1.090965
C15	H28	1.089938
C16	H33	1.091347
C16	H32	1.090653
C16	C21	1.505037
C17	C19	1.384329
C17	H34	1.080653
C18	C20	1.384161
C18	H35	1.079694
C19	H36	1.081126
C19	C22	1.384733
C20	H37	1.081293
C20	C22	1.385144
C21	H40	1.089826
C21	H39	1.089988
C21	H38	1.089775

Solvation input


CPCM Dielectric	-0.03625406Eh
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	-2079.46641996	Eh
Nuclear Repulsion	2237.97853387	Eh
Electronic Energy	-4317.44495383	Eh
One Electron Energy	-7306.92707640	Eh
Two Electron Energy	2989.48212257	Eh
Potential Energy	-4153.01206124	Eh
Kinetic Energy	2073.54564128	Eh
Virial Ratio	2.00285539
Dispersion correction	-0.018182424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.76864	-32.63859	0.13005
y	-2.16165	2.39345	0.23180
z	-6.16240	4.55437	-1.60803
μ [Debye]			4.14274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46641996	Eh
Final Single Point Energy	-2079.48460238
CPCM Dielectric	-0.03625406	Eh
Nuclear Repulsion	2237.97853387	Eh
Dispersion correction	-0.018182424	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License