Pyraclofos_CONF368_gas

Title:	Pyraclofos_CONF368_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393722
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_CONF368_gas
Cl	-6.722258	-1.219102	-1.161065
S	2.659900	0.775832	-1.454221
P	3.100032	0.785834	0.579210
O	1.797744	1.396300	1.329503
O	4.006488	2.078595	0.764291
O	3.576393	-0.514275	1.082731
N	-1.302755	-0.165201	0.928810
N	-0.776762	-0.995847	1.828510
C	2.610566	-1.022275	-1.807794
C	1.273503	-1.681459	-1.519170
C	0.675509	0.626460	1.339815
C	-2.592265	-0.408014	0.424971
C	-0.454143	0.838812	0.598318
C	0.424034	-0.535361	2.091491
C	0.124028	-1.134299	-2.348634
C	5.380017	2.058951	0.350771
C	-3.041020	0.239296	-0.719511
C	-3.423937	-1.313370	1.074567
C	-4.314794	-0.003762	-1.204711
C	-4.692245	-1.563299	0.583483
C	6.284515	1.495061	1.422652
C	-5.137757	-0.905975	-0.552576
H	3.416206	-1.496882	-1.251433
H	2.855280	-1.087565	-2.869842
H	1.391371	-2.750390	-1.720318
H	1.051227	-1.603392	-0.453886
H	-0.694892	1.624102	-0.095998
H	0.001214	-0.061197	-2.197124
H	-0.816052	-1.616145	-2.081088
H	0.289290	-1.298995	-3.414886
H	1.073471	-1.037707	2.790037
H	5.627466	3.098210	0.137022
H	5.484371	1.502569	-0.585881
H	-2.404045	0.924311	-1.261545
H	-3.073652	-1.823198	1.959795
H	-4.657457	0.502401	-2.096165
H	-5.335596	-2.268744	1.090465
H	7.322732	1.571562	1.098261
H	6.183192	2.050665	2.354288
H	6.066908	0.446898	1.619585

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	1.725964
S2	P3	2.080543
S2	C9	1.833204
P3	O5	1.589701
P3	O4	1.622209
P3	O6	1.473342
O4	C11	1.360945
O5	C16	1.434561
N7	C12	1.405577
N7	C13	1.355511
N7	N8	1.332705
N8	C14	1.312676
C9	H23	1.088046
C9	H24	1.091830
C9	C10	1.518409
C10	H25	1.094060
C10	H26	1.091023
C10	C15	1.519437
C11	C14	1.406444
C11	C13	1.367854
C12	C17	1.389327
C12	C18	1.390440
C13	H27	1.075507
C14	H31	1.078001
C15	H29	1.089728
C15	H30	1.091480
C15	H28	1.090682
C16	H33	1.094426
C16	H32	1.089486
C16	C21	1.511627
C17	H34	1.081103
C17	C19	1.384556
C18	C20	1.382835
C18	H35	1.079932
C19	H36	1.080884
C19	C22	1.384390
C20	H37	1.081011
C20	C22	1.386068
C21	H38	1.090402
C21	H39	1.089453
C21	H40	1.088476

Total SCF energy

	Value	Units
Total Energy	-2079.45168141	Eh
Nuclear Repulsion	2303.15714531	Eh
Electronic Energy	-4382.60882672	Eh
One Electron Energy	-7436.82945681	Eh
Two Electron Energy	3054.22063009	Eh
Potential Energy	-4153.04098440	Eh
Kinetic Energy	2073.58930300	Eh
Virial Ratio	2.00282716
Dispersion correction	-0.021580394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.40181	-27.83567	0.56615
y	-1.92484	2.37307	0.44823
z	-5.78310	4.86988	-0.91321
μ [Debye]			2.95919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45168141	Eh
Final Single Point Energy	-2079.4732618
Nuclear Repulsion	2303.15714531	Eh
Dispersion correction	-0.021580394	Eh

Report data

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