Pyraclofos_CONF524_gas

Title:	Pyraclofos_CONF524_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393703
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_CONF524_gas
Cl	-6.641984	-1.051850	1.374695
S	3.742298	-0.952021	-0.785677
P	2.946629	0.705738	0.157501
O	1.976898	1.432403	-0.932801
O	4.176483	1.708476	0.107943
O	2.283271	0.437749	1.448349
N	-1.360008	0.372619	-0.836915
N	-1.141499	0.283643	-2.146713
C	3.321728	-2.297809	0.389550
C	2.269632	-3.251533	-0.153049
C	0.700007	0.995206	-1.101829
C	-2.612773	0.022477	-0.306086
C	-0.272207	0.808611	-0.155740
C	0.105606	0.654625	-2.328412
C	0.898744	-2.626916	-0.348659
C	4.067844	3.117484	0.363319
C	-3.721973	-0.036510	-1.141214
C	-2.750672	-0.265233	1.046026
C	-4.959926	-0.371616	-0.623901
C	-3.992408	-0.589109	1.565375
C	3.651655	3.442171	1.781594
C	-5.094526	-0.641220	0.729106
H	3.005702	-1.847043	1.329067
H	4.261302	-2.819713	0.569833
H	2.618311	-3.691664	-1.090342
H	2.199239	-4.078583	0.560183
H	-0.255413	0.959564	0.908436
H	0.165454	-3.380431	-0.634178
H	0.912531	-1.872478	-1.133883
H	0.547969	-2.147409	0.566220
H	0.542738	0.669145	-3.314151
H	3.385832	3.570522	-0.359464
H	5.064984	3.507478	0.162850
H	-3.612193	0.177658	-2.194196
H	-1.895161	-0.261956	1.707680
H	-5.821437	-0.415833	-1.275405
H	-4.094738	-0.812492	2.617983
H	2.627849	3.138182	1.992572
H	4.304652	2.958001	2.506699
H	3.719168	4.519904	1.933865

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	1.726276
S2	P3	2.066601
S2	C9	1.835533
P3	O5	1.587602
P3	O4	1.630085
P3	O6	1.475856
O4	C11	1.360207
O5	C16	1.436079
N7	C13	1.355507
N7	C12	1.404920
N7	N8	1.330877
N8	C14	1.313740
C9	H23	1.088924
C9	H24	1.089810
C9	C10	1.520167
C10	C15	1.519126
C10	H25	1.092616
C10	H26	1.094380
C11	C13	1.369344
C11	C14	1.404925
C12	C17	1.389692
C12	C18	1.389244
C13	H27	1.074960
C14	H31	1.078414
C15	H29	1.089010
C15	H30	1.090859
C15	H28	1.089505
C16	C21	1.513320
C16	H32	1.092153
C16	H33	1.089299
C17	H34	1.080135
C17	C19	1.382909
C18	C20	1.384387
C18	H35	1.081525
C19	H36	1.081024
C19	C22	1.386157
C20	H37	1.080905
C20	C22	1.384459
C21	H40	1.090529
C21	H38	1.088623
C21	H39	1.089313

Total SCF energy

	Value	Units
Total Energy	-2079.45018921	Eh
Nuclear Repulsion	2288.98760035	Eh
Electronic Energy	-4368.43778955	Eh
One Electron Energy	-7408.77534147	Eh
Two Electron Energy	3040.33755191	Eh
Potential Energy	-4153.03326351	Eh
Kinetic Energy	2073.58307430	Eh
Virial Ratio	2.00282946
Dispersion correction	-0.020396181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.16315	-22.47811	0.68505
y	-1.09977	1.41116	0.31139
z	2.66097	-2.47045	0.19052
μ [Debye]			1.97305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45018921	Eh
Final Single Point Energy	-2079.47058539
Nuclear Repulsion	2288.98760035	Eh
Dispersion correction	-0.020396181	Eh

Report data

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