Pyraclofos_CONF143_gas

Title:	Pyraclofos_CONF143_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393748
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_CONF143_gas
Cl	-6.758258	-0.893469	-1.208067
S	2.580113	0.982479	-1.271139
P	3.119961	0.631839	0.710797
O	1.829613	1.059016	1.599644
O	4.014974	1.878976	1.122330
O	3.647499	-0.723339	0.947012
N	-1.286341	-0.376297	0.943522
N	-0.758860	-1.367815	1.660752
C	2.588045	-0.726874	-1.936197
C	1.306835	-1.503434	-1.691565
C	0.702520	0.309147	1.472743
C	-2.585023	-0.500482	0.421456
C	-0.433672	0.667001	0.801144
C	0.448738	-0.973078	1.991994
C	0.086485	-0.900093	-2.365751
C	5.446743	1.826880	1.058209
C	-3.444186	-1.466632	0.932469
C	-3.016296	0.331176	-0.604303
C	-4.725169	-1.590816	0.425466
C	-4.302033	0.213862	-1.103691
C	5.973969	2.042702	-0.342884
C	-5.155262	-0.745971	-0.585818
H	3.451907	-1.243338	-1.521684
H	2.762827	-0.590382	-3.005635
H	1.468398	-2.518196	-2.067426
H	1.142083	-1.608120	-0.618485
H	-0.677115	1.573004	0.274556
H	0.193298	-0.897309	-3.452031
H	-0.070080	0.131712	-2.048176
H	-0.815266	-1.461465	-2.122453
H	1.101739	-1.602876	2.574800
H	5.801527	0.879327	1.468077
H	5.783360	2.623010	1.721045
H	-3.106284	-2.121085	1.722615
H	-2.355112	1.065421	-1.043995
H	-5.390701	-2.343415	0.825084
H	-4.631414	0.863826	-1.902047
H	5.721028	1.218053	-1.007954
H	5.581911	2.961581	-0.777587
H	7.060940	2.122388	-0.309383

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	1.725846
S2	P3	2.083856
S2	C9	1.834190
P3	O6	1.473296
P3	O5	1.589263
P3	O4	1.624047
O4	C11	1.359686
O5	C16	1.434151
N7	C12	1.405187
N7	C13	1.354912
N7	N8	1.332578
N8	C14	1.312948
C9	H23	1.088491
C9	H24	1.092189
C9	C10	1.518022
C10	H25	1.094128
C10	H26	1.090689
C10	C15	1.519145
C11	C13	1.367493
C11	C14	1.406459
C12	C18	1.389184
C12	C17	1.390231
C13	H27	1.075826
C14	H31	1.078294
C15	H30	1.089719
C15	H28	1.091522
C15	H29	1.090866
C16	H32	1.091659
C16	H33	1.089259
C16	C21	1.512484
C17	H34	1.080193
C17	C19	1.383254
C18	H35	1.081485
C18	C20	1.384294
C19	C22	1.386160
C19	H36	1.081218
C20	C22	1.384728
C20	H37	1.080887
C21	H40	1.090403
C21	H38	1.089194
C21	H39	1.089502

Total SCF energy

	Value	Units
Total Energy	-2079.45040823	Eh
Nuclear Repulsion	2308.34501682	Eh
Electronic Energy	-4387.79542505	Eh
One Electron Energy	-7447.25514393	Eh
Two Electron Energy	3059.45971888	Eh
Potential Energy	-4153.04283599	Eh
Kinetic Energy	2073.59242776	Eh
Virial Ratio	2.00282504
Dispersion correction	-0.021976583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.90481	-27.32432	0.58049
y	0.01647	0.60689	0.62335
z	-9.65926	8.89605	-0.76321
μ [Debye]			2.90702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45040823	Eh
Final Single Point Energy	-2079.47238481
Nuclear Repulsion	2308.34501682	Eh
Dispersion correction	-0.021976583	Eh

Report data

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