Mecarbam_CONF229_gas

Title:	Mecarbam_CONF229_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382542
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_CONF229_gas
S	-1.259902	0.098358	-1.957879
S	-0.941061	-0.779103	1.302657
P	-2.156442	-0.205701	-0.080384
O	-3.032393	1.088795	0.211412
O	-3.365551	-1.181002	-0.460567
O	4.130603	0.154593	0.539827
O	0.258334	2.135099	-0.525243
O	3.089666	-0.639468	-1.269865
N	2.181923	1.071082	-0.022901
C	0.491711	-0.009607	-1.528747
C	0.948948	1.161612	-0.675378
C	-2.648205	2.100828	1.151337
C	-3.108260	-2.540572	-0.830774
C	2.470332	2.054270	1.019258
C	3.133039	0.113567	-0.333151
C	-3.485297	1.987918	2.403241
C	-3.370115	-3.477137	0.326139
C	5.225943	-0.738996	0.316233
C	6.255432	-0.471405	1.387540
H	1.021797	-0.019167	-2.481819
H	0.690115	-0.962060	-1.045207
H	-2.804658	3.054183	0.647410
H	-1.587461	2.023480	1.391049
H	-2.084349	-2.655161	-1.198373
H	-3.774414	-2.752945	-1.667290
H	1.639939	2.746785	1.074929
H	3.373438	2.616557	0.791091
H	2.588567	1.567061	1.984575
H	-4.550167	2.045393	2.179134
H	-3.240071	2.803720	3.084072
H	-3.288334	1.048227	2.919092
H	-3.234945	-4.507915	-0.002726
H	-4.389481	-3.374077	0.695303
H	-2.681563	-3.289663	1.147936
H	5.641613	-0.574072	-0.680123
H	4.873108	-1.771561	0.357480
H	6.624722	0.552791	1.341953
H	5.852406	-0.647851	2.384373
H	7.105241	-1.138840	1.247624

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	2.102671
S1	C10	1.806643
S2	P3	1.928404
P3	O4	1.590017
P3	O5	1.599280
O4	C12	1.433621
O5	C13	1.432370
O6	C15	1.326238
O6	C18	1.431176
O7	C11	1.202982
O8	C15	1.202654
N9	C15	1.384815
N9	C11	1.397909
N9	C14	1.461483
C10	C11	1.519559
C10	H20	1.090609
C10	H21	1.086435
C12	H23	1.090240
C12	H22	1.089636
C12	C16	1.510210
C13	H24	1.093917
C13	H25	1.090240
C13	C17	1.511347
C14	H27	1.088038
C14	H28	1.087745
C14	H26	1.082695
C16	H31	1.089916
C16	H29	1.089713
C16	H30	1.090504
C17	H32	1.090379
C17	H34	1.088394
C17	H33	1.089041
C18	C19	1.509686
C18	H36	1.091964
C18	H35	1.092111
C19	H39	1.089597
C19	H38	1.089605
C19	H37	1.089693

Total SCF energy

	Value	Units
Total Energy	-1961.97400047	Eh
Nuclear Repulsion	2095.88375457	Eh
Electronic Energy	-4057.85775504	Eh
One Electron Energy	-6869.60273391	Eh
Two Electron Energy	2811.74497887	Eh
Potential Energy	-3918.38929109	Eh
Kinetic Energy	1956.41529063	Eh
Virial Ratio	2.00284127
Dispersion correction	-0.018757353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.89124	-8.56566	1.32558
y	-3.38065	3.19592	-0.18472
z	13.07703	-12.57108	0.50595
μ [Debye]			3.63687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97400047	Eh
Final Single Point Energy	-1961.99275782
Nuclear Repulsion	2095.88375457	Eh
Dispersion correction	-0.018757353	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License