Pyraclofos_CONF111_gas

Title:	Pyraclofos_CONF111_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393754
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_CONF111_gas
Cl	-6.796264	-0.596953	-1.044070
S	2.693857	0.796604	-1.282622
P	3.231450	0.340954	0.685654
O	1.953343	0.835222	1.573762
O	4.293626	1.431889	1.124963
O	3.640142	-1.053848	0.894634
N	-1.244606	-0.428748	0.951977
N	-0.749254	-1.464726	1.627654
C	2.713967	-0.882032	-2.024520
C	1.449387	-1.684018	-1.775743
C	0.788682	0.144147	1.448450
C	-2.561567	-0.471732	0.464704
C	-0.344439	0.575127	0.814790
C	0.484267	-1.139295	1.937704
C	0.200689	-1.068420	-2.383002
C	4.135732	2.838400	0.893772
C	-2.960206	0.366863	-0.568606
C	-3.472464	-1.363613	1.019279
C	-4.264775	0.332713	-1.030770
C	-4.772288	-1.406276	0.548626
C	5.199773	3.331466	-0.058263
C	-5.169448	-0.552836	-0.469276
H	3.596042	-1.401180	-1.656422
H	2.856822	-0.693346	-3.090191
H	1.612538	-2.678477	-2.201333
H	1.319435	-1.837133	-0.703703
H	-0.560173	1.505925	0.320172
H	0.031504	-0.061640	-1.999559
H	-0.681947	-1.662934	-2.149066
H	0.277300	-1.000709	-3.469658
H	1.120129	-1.816720	2.484659
H	4.218647	3.325958	1.865855
H	3.139005	3.069355	0.505395
H	-2.258424	1.039505	-1.043046
H	-3.159923	-2.023628	1.815324
H	-4.568921	0.987152	-1.835529
H	-5.478508	-2.100612	0.982321
H	5.105868	4.410268	-0.185206
H	6.198393	3.123239	0.324065
H	5.098685	2.864749	-1.037539

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	1.725939
S2	P3	2.090630
S2	C9	1.835384
P3	O6	1.468392
P3	O4	1.632971
P3	O5	1.584724
O4	C11	1.360045
O5	C16	1.434104
N7	C12	1.404873
N7	C13	1.355318
N7	N8	1.332353
N8	C14	1.312863
C9	H23	1.087689
C9	H24	1.091634
C9	C10	1.517970
C10	H25	1.093935
C10	H26	1.090689
C10	C15	1.518872
C11	C13	1.367930
C11	C14	1.406862
C12	C17	1.389203
C12	C18	1.390230
C13	H27	1.075906
C14	H31	1.078140
C15	H29	1.089596
C15	H30	1.091456
C15	H28	1.090531
C16	H33	1.094368
C16	H32	1.090657
C16	C21	1.510519
C17	H34	1.081683
C17	C19	1.384436
C18	H35	1.080273
C18	C20	1.383068
C19	C22	1.384885
C19	H36	1.080940
C20	C22	1.386442
C20	H37	1.081176
C21	H39	1.089392
C21	H38	1.090296
C21	H40	1.089507

Total SCF energy

	Value	Units
Total Energy	-2079.44858134	Eh
Nuclear Repulsion	2306.64536243	Eh
Electronic Energy	-4386.09394378	Eh
One Electron Energy	-7443.65596324	Eh
Two Electron Energy	3057.56201946	Eh
Potential Energy	-4153.02174997	Eh
Kinetic Energy	2073.57316862	Eh
Virial Ratio	2.00283347
Dispersion correction	-0.021575353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.42788	-23.48852	-0.06064
y	5.17182	-3.83732	1.33450
z	-9.95759	9.12396	-0.83363
μ [Debye]			4.00242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.44858134	Eh
Final Single Point Energy	-2079.4701567
Nuclear Repulsion	2306.64536243	Eh
Dispersion correction	-0.021575353	Eh

Report data

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