Mecarbam_CONF228_gas

Title:	Mecarbam_CONF228_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382543
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO5PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Mecarbam_CONF228_gas
S	-1.327169	-0.098893	-1.900983
S	-0.388516	-1.412116	1.079941
P	-1.784179	-0.526578	0.105775
O	-2.253698	0.817543	0.807538
O	-3.177481	-1.295551	-0.091992
O	4.078318	0.242338	0.299946
O	0.116010	2.125838	-0.612090
O	3.167320	-0.151481	-1.705416
N	2.067056	1.100264	-0.129330
C	0.472562	0.070110	-1.760087
C	0.858543	1.202425	-0.819224
C	-3.125837	1.784740	0.210982
C	-3.203852	-2.681009	-0.459556
C	2.219528	1.868704	1.102510
C	3.115952	0.337961	-0.606756
C	-3.048173	3.049191	1.030618
C	-3.529089	-3.540071	0.739849
C	5.246008	-0.497009	-0.071260
C	6.202315	-0.452718	1.095418
H	0.831700	0.274770	-2.769407
H	0.883493	-0.886400	-1.452199
H	-4.143897	1.388005	0.193826
H	-2.813152	1.978380	-0.817277
H	-2.249314	-2.980652	-0.900746
H	-3.966429	-2.775422	-1.233285
H	3.006225	2.615777	1.011589
H	2.446887	1.206729	1.934161
H	1.285454	2.376587	1.309531
H	-2.037211	3.453320	1.020432
H	-3.346951	2.875623	2.063974
H	-3.717904	3.798727	0.608545
H	-2.747348	-3.466876	1.494554
H	-3.609763	-4.583615	0.433710
H	-4.477293	-3.247369	1.189878
H	5.693861	-0.058143	-0.965575
H	4.968724	-1.525047	-0.313520
H	6.499900	0.568395	1.332732
H	5.766332	-0.900848	1.987963
H	7.102748	-1.013551	0.845894

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	2.102106
S1	C10	1.813131
S2	P3	1.918607
P3	O4	1.587319
P3	O5	1.603659
O4	C12	1.432472
O5	C13	1.433629
O6	C15	1.325670
O6	C18	1.431058
O7	C11	1.202893
O8	C15	1.203846
N9	C15	1.381747
N9	C11	1.395312
N9	C14	1.459855
C10	H21	1.085620
C10	C11	1.521953
C10	H20	1.090685
C12	H23	1.092055
C12	H22	1.092767
C12	C16	1.508864
C13	H25	1.090456
C13	H24	1.093425
C13	C17	1.510741
C14	H26	1.088704
C14	H27	1.086990
C14	H28	1.083188
C16	H31	1.090179
C16	H30	1.089596
C16	H29	1.088792
C17	H33	1.090511
C17	H32	1.089062
C17	H34	1.089629
C18	H36	1.091988
C18	C19	1.509179
C18	H35	1.092234
C19	H39	1.089759
C19	H38	1.089742
C19	H37	1.089746

Total SCF energy

	Value	Units
Total Energy	-1961.97400412	Eh
Nuclear Repulsion	2111.15933653	Eh
Electronic Energy	-4073.13334065	Eh
One Electron Energy	-6900.21582768	Eh
Two Electron Energy	2827.08248703	Eh
Potential Energy	-3918.38912898	Eh
Kinetic Energy	1956.41512486	Eh
Virial Ratio	2.00284136
Dispersion correction	-0.019247298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.77451	-5.28072	0.49378
y	0.17344	-0.22836	-0.05492
z	8.25107	-8.19985	0.05122
μ [Debye]			1.26953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97400412	Eh
Final Single Point Energy	-1961.99325142
Nuclear Repulsion	2111.15933653	Eh
Dispersion correction	-0.019247298	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License