Phosmet_CONF44_gas

Title:	Phosmet_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381214
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H12NO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Phosmet_CONF44_gas
S	-1.842726	-0.906573	0.290681
S	-2.268251	1.121060	-2.433938
P	-2.271639	0.968912	-0.521671
O	1.313528	0.884427	-1.181183
O	0.886985	-2.916992	1.298503
O	-1.299058	1.939876	0.290167
O	-3.670441	1.250413	0.216213
N	0.829994	-1.121347	-0.143361
C	2.715694	-0.036617	0.566900
C	2.588918	-1.189160	1.321863
C	1.571520	0.036013	-0.374833
C	1.361215	-1.895792	0.887275
C	-0.428383	-1.415307	-0.749791
C	3.771573	0.830947	0.746096
C	3.508933	-1.525153	2.291177
C	4.708493	0.502001	1.721095
C	4.578918	-0.656466	2.481937
C	-0.950510	3.222561	-0.226302
C	-4.873883	0.704347	-0.310196
H	-0.501790	-0.930045	-1.723679
H	-0.524165	-2.490937	-0.880938
H	3.865996	1.729680	0.151724
H	3.399625	-2.426758	2.878532
H	5.551603	1.157219	1.894360
H	5.322868	-0.882348	3.234014
H	-0.198062	3.627226	0.445349
H	-1.813621	3.889174	-0.241343
H	-0.536602	3.142538	-1.230385
H	-5.682437	1.059668	0.323784
H	-4.858762	-0.387325	-0.288085
H	-5.041222	1.034386	-1.336008

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P3	2.088379
S1	C13	1.828048
S2	P3	1.918313
P3	O7	1.606351
P3	O6	1.596172
O4	C11	1.198569
O5	C12	1.198688
O6	C18	1.426011
O7	C19	1.422521
N8	C12	1.394335
N8	C11	1.393887
N8	C13	1.427474
C9	C14	1.378281
C9	C11	1.483668
C9	C10	1.383617
C10	C15	1.378002
C10	C12	1.481705
C13	H20	1.090562
C13	H21	1.087821
C14	C16	1.391635
C14	H22	1.081626
C15	C17	1.391357
C15	H23	1.081585
C16	C17	1.392019
C16	H24	1.081742
C17	H25	1.081713
C18	H26	1.086760
C18	H27	1.090669
C18	H28	1.088993
C19	H31	1.090513
C19	H30	1.092001
C19	H29	1.087172

Total SCF energy

	Value	Units
Total Energy	-1920.00378610	Eh
Nuclear Repulsion	1935.79872263	Eh
Electronic Energy	-3855.80250873	Eh
One Electron Energy	-6490.91070614	Eh
Two Electron Energy	2635.10819741	Eh
Potential Energy	-3834.79331926	Eh
Kinetic Energy	1914.78953316	Eh
Virial Ratio	2.00272315
Dispersion correction	-0.015299322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.58435	-0.53705	1.04729
y	6.11462	-5.68017	0.43445
z	2.69147	-1.85675	0.83472
μ [Debye]			3.57872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.0037861	Eh
Final Single Point Energy	-1920.01908543
Nuclear Repulsion	1935.79872263	Eh
Dispersion correction	-0.015299322	Eh

Report data

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