Pyraclofos_CONF250_gas

Title:	Pyraclofos_CONF250_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393733
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_CONF250_gas
Cl	-6.804041	-0.643641	1.344172
S	3.589602	-0.889380	-0.148741
P	2.845443	1.050135	-0.135561
O	1.851007	1.170951	-1.409139
O	4.017097	1.911377	-0.778128
O	2.276061	1.456831	1.163079
N	-1.365167	-0.110761	-0.885653
N	-0.979962	-0.898311	-1.887292
C	2.862315	-1.571354	1.387605
C	1.425973	-2.044020	1.250037
C	0.653538	0.528348	-1.357323
C	-2.653652	-0.249918	-0.340144
C	-0.406757	0.779645	-0.527355
C	0.244112	-0.529357	-2.185851
C	1.231513	-3.154631	0.231631
C	5.153929	2.287298	0.012155
C	-3.644280	-0.894392	-1.071992
C	-2.945196	0.253933	0.920915
C	-4.918500	-1.021181	-0.549190
C	-4.224262	0.137382	1.438566
C	4.897303	3.547358	0.806981
C	-5.208847	-0.498508	0.701414
H	2.962624	-0.823043	2.171325
H	3.522288	-2.404906	1.636076
H	1.108045	-2.391523	2.237626
H	0.787258	-1.192048	1.011801
H	-0.533496	1.518016	0.244720
H	1.810236	-4.041346	0.496790
H	1.539523	-2.840228	-0.765170
H	0.183817	-3.445981	0.170023
H	0.795659	-1.016783	-2.973806
H	5.960484	2.436376	-0.704447
H	5.449460	1.461091	0.665806
H	-3.415634	-1.295148	-2.048729
H	-2.181295	0.726364	1.523433
H	-5.687602	-1.520603	-1.121775
H	-4.446887	0.532654	2.419706
H	4.115407	3.401354	1.549789
H	5.809868	3.838856	1.327831
H	4.607100	4.370940	0.155753

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	1.725933
S2	P3	2.077418
S2	C9	1.831500
P3	O4	1.620340
P3	O5	1.589781
P3	O6	1.475149
O4	C11	1.359984
O5	C16	1.434661
N7	C13	1.356374
N7	C12	1.406108
N7	N8	1.331127
N8	C14	1.312868
C9	H23	1.088232
C9	C10	1.518360
C9	H24	1.091838
C10	H25	1.094152
C10	C15	1.519349
C10	H26	1.091132
C11	C13	1.369753
C11	C14	1.404574
C12	C18	1.388933
C12	C17	1.390069
C13	H27	1.075804
C14	H31	1.078268
C15	H28	1.091555
C15	H29	1.089647
C15	H30	1.089196
C16	H33	1.094174
C16	H32	1.089162
C16	C21	1.511740
C17	C19	1.383125
C17	H34	1.080231
C18	H35	1.081556
C18	C20	1.384759
C19	C22	1.386181
C19	H36	1.081108
C20	C22	1.384614
C20	H37	1.080943
C21	H39	1.090427
C21	H38	1.088321
C21	H40	1.089313

Total SCF energy

	Value	Units
Total Energy	-2079.45270826	Eh
Nuclear Repulsion	2289.94187515	Eh
Electronic Energy	-4369.39458341	Eh
One Electron Energy	-7410.52882916	Eh
Two Electron Energy	3041.13424574	Eh
Potential Energy	-4153.03938368	Eh
Kinetic Energy	2073.58667542	Eh
Virial Ratio	2.00282893
Dispersion correction	-0.020624106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.94093	-27.06279	0.87814
y	-2.82410	2.78398	-0.04012
z	5.78757	-5.35362	0.43395
μ [Debye]			2.49180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45270826	Eh
Final Single Point Energy	-2079.47333237
Nuclear Repulsion	2289.94187515	Eh
Dispersion correction	-0.020624106	Eh

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