Pyraclofos_CONF386_gas

Title:	Pyraclofos_CONF386_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393719
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_CONF386_gas
Cl	-6.753966	-0.862698	1.462581
S	3.685192	-0.748645	-0.231084
P	2.721891	1.086226	-0.080382
O	1.791800	1.229292	-1.398812
O	3.816016	2.149833	-0.527771
O	2.028856	1.289243	1.204907
N	-1.414635	-0.095845	-0.928383
N	-1.046669	-0.807864	-1.991867
C	2.980772	-1.644958	1.203799
C	1.592345	-2.214563	0.971051
C	0.593032	0.582548	-1.386124
C	-2.681587	-0.288316	-0.351324
C	-0.454267	0.768928	-0.523025
C	0.172401	-0.413463	-2.282710
C	1.510812	-3.209586	-0.173696
C	4.887233	2.469100	0.373222
C	-3.714760	-0.815925	-1.115861
C	-2.905907	0.046966	0.977882
C	-4.965800	-0.997225	-0.554531
C	-4.161559	-0.122859	1.535809
C	5.314857	3.895398	0.129527
C	-5.188723	-0.644685	0.767599
H	2.998096	-0.977852	2.063080
H	3.702786	-2.443393	1.386760
H	1.286348	-2.699589	1.903187
H	0.887640	-1.395902	0.813930
H	-0.573188	1.446517	0.303721
H	2.168128	-4.064924	-0.006765
H	1.795428	-2.749951	-1.120014
H	0.495323	-3.586490	-0.287944
H	0.712091	-0.840254	-3.112989
H	5.709814	1.772677	0.195725
H	4.562510	2.345167	1.409768
H	-3.535606	-1.084304	-2.146822
H	-2.103957	0.421942	1.599516
H	-5.769657	-1.405619	-1.150772
H	-4.332685	0.138309	2.570657
H	5.646021	4.044053	-0.897331
H	4.501565	4.590111	0.335030
H	6.145155	4.143679	0.790827

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	1.726417
S2	P3	2.077838
S2	C9	1.832614
P3	O4	1.619813
P3	O5	1.590134
P3	O6	1.474273
O4	C11	1.362161
O5	C16	1.435697
N7	C13	1.354420
N7	C12	1.405421
N7	N8	1.331679
N8	C14	1.313877
C9	H23	1.087977
C9	C10	1.518668
C9	H24	1.091915
C10	H25	1.094423
C10	C15	1.518935
C10	H26	1.091559
C11	C14	1.404576
C11	C13	1.369859
C12	C18	1.389072
C12	C17	1.389365
C13	H27	1.075536
C14	H31	1.078322
C15	H28	1.091574
C15	H29	1.089857
C15	H30	1.089186
C16	H33	1.093267
C16	C21	1.508833
C16	H32	1.092314
C17	C19	1.383135
C17	H34	1.080280
C18	H35	1.081739
C18	C20	1.384480
C19	C22	1.386365
C19	H36	1.080960
C20	H37	1.080927
C20	C22	1.384744
C21	H39	1.089175
C21	H38	1.089131
C21	H40	1.090117

Total SCF energy

	Value	Units
Total Energy	-2079.45287379	Eh
Nuclear Repulsion	2279.93492620	Eh
Electronic Energy	-4359.38779998	Eh
One Electron Energy	-7390.55973692	Eh
Two Electron Energy	3031.17193694	Eh
Potential Energy	-4153.04320768	Eh
Kinetic Energy	2073.59033389	Eh
Virial Ratio	2.00282724
Dispersion correction	-0.020111660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.79114	-28.78769	1.00344
y	-2.23817	2.24921	0.01105
z	2.89641	-2.45167	0.44474
μ [Debye]			2.78998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45287379	Eh
Final Single Point Energy	-2079.47298545
Nuclear Repulsion	2279.9349262	Eh
Dispersion correction	-0.020111660	Eh

Report data

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