Mecarbam_CONF269_gas

Title:	Mecarbam_CONF269_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382538
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_CONF269_gas
S	-1.428211	0.135853	-1.437593
S	-0.525179	-0.645555	1.734308
P	-1.997516	-0.370708	0.525179
O	-3.111110	0.690178	0.930657
O	-3.001027	-1.597220	0.308608
O	4.204137	0.531681	0.378983
O	0.164030	2.320920	-0.329128
O	3.009528	-0.363403	-1.287708
N	2.170268	1.348804	-0.000319
C	0.373889	0.150235	-1.283263
C	0.871591	1.366165	-0.517156
C	-2.778087	2.009926	1.387515
C	-2.493850	-2.876648	-0.071152
C	2.523091	2.377840	0.975864
C	3.122168	0.418888	-0.380161
C	-3.171567	3.039566	0.355771
C	-3.666672	-3.803071	-0.283886
C	5.291329	-0.361877	0.120043
C	5.080164	-1.714515	0.763806
H	0.753582	0.168550	-2.305818
H	0.706868	-0.781523	-0.837487
H	-1.714672	2.078776	1.624375
H	-3.330910	2.151323	2.316790
H	-1.831407	-3.253897	0.712118
H	-1.906900	-2.783375	-0.990728
H	1.675737	3.041077	1.095399
H	3.375167	2.963992	0.638554
H	2.757485	1.928747	1.938400
H	-4.231890	2.973024	0.113474
H	-2.590897	2.923262	-0.557041
H	-2.979634	4.037669	0.750716
H	-4.318623	-3.441415	-1.078224
H	-4.257582	-3.909996	0.624884
H	-3.304981	-4.790910	-0.568768
H	6.158449	0.138097	0.549642
H	5.452570	-0.458577	-0.954419
H	4.908946	-1.620724	1.835863
H	4.239892	-2.245500	0.320293
H	5.972155	-2.325092	0.621208

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	2.105513
S1	C10	1.808753
S2	P3	1.924918
P3	O4	1.590592
P3	O5	1.599459
O4	C12	1.435743
O5	C13	1.427719
O6	C15	1.326529
O6	C18	1.430903
O7	C11	1.203143
O8	C15	1.203457
N9	C15	1.383885
N9	C11	1.397850
N9	C14	1.461620
C10	C11	1.520892
C10	H20	1.090927
C10	H21	1.085248
C12	H22	1.091648
C12	H23	1.090485
C12	C16	1.509795
C13	H24	1.093005
C13	H25	1.094911
C13	C17	1.509645
C14	H28	1.087704
C14	H26	1.082673
C14	H27	1.087835
C16	H31	1.090426
C16	H30	1.088085
C16	H29	1.089688
C17	H34	1.089864
C17	H32	1.089407
C17	H33	1.089252
C18	H36	1.090788
C18	C19	1.512829
C18	H35	1.089232
C19	H38	1.088442
C19	H39	1.090315
C19	H37	1.089687

Total SCF energy

	Value	Units
Total Energy	-1961.97560833	Eh
Nuclear Repulsion	2107.96324108	Eh
Electronic Energy	-4069.93884942	Eh
One Electron Energy	-6893.71669849	Eh
Two Electron Energy	2823.77784907	Eh
Potential Energy	-3918.38919259	Eh
Kinetic Energy	1956.41358426	Eh
Virial Ratio	2.00284297
Dispersion correction	-0.019336822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.41042	-6.15053	1.25989
y	-3.74150	3.58310	-0.15840
z	2.59174	-2.55973	0.03200
μ [Debye]			3.22863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97560833	Eh
Final Single Point Energy	-1961.99494516
Nuclear Repulsion	2107.96324108	Eh
Dispersion correction	-0.019336822	Eh

Report data

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