Mecarbam_CONF380_gas

Title:	Mecarbam_CONF380_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382526
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_CONF380_gas
S	-1.492899	0.167340	-1.426096
S	-0.607336	-0.769661	1.703068
P	-2.077150	-0.371749	0.525664
O	-3.129398	0.730162	0.983413
O	-3.151325	-1.530697	0.278165
O	4.158426	0.265508	0.351862
O	0.195919	2.256398	-0.262553
O	2.944706	-0.460973	-1.378822
N	2.164435	1.195650	0.014344
C	0.310596	0.110256	-1.286517
C	0.863478	1.281446	-0.488638
C	-2.722299	2.028709	1.441579
C	-2.723465	-2.822931	-0.152805
C	2.567760	2.170577	1.025596
C	3.081139	0.254597	-0.421796
C	-3.056313	3.084542	0.414675
C	-3.953069	-3.653945	-0.430299
C	5.214462	-0.638275	0.012314
C	6.318191	-0.445412	1.024093
H	0.680284	0.146747	-2.312275
H	0.612395	-0.847226	-0.873269
H	-1.656772	2.035918	1.678867
H	-3.266488	2.197946	2.371046
H	-2.105035	-3.279755	0.623806
H	-2.111987	-2.729070	-1.056159
H	2.788163	1.676498	1.969266
H	1.752169	2.866567	1.176210
H	3.443424	2.730241	0.703719
H	-4.118622	3.080244	0.172367
H	-2.483503	2.941283	-0.498848
H	-2.806940	4.067638	0.814911
H	-3.656380	-4.653137	-0.747801
H	-4.556467	-3.214156	-1.223195
H	-4.573077	-3.753636	0.459447
H	5.566950	-0.432632	-1.000574
H	4.840857	-1.664058	0.027946
H	6.710901	0.570587	1.002156
H	5.975441	-0.659857	2.035866
H	7.139072	-1.125527	0.798781

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	2.107447
S1	C10	1.809789
S2	P3	1.924829
P3	O4	1.590902
P3	O5	1.599459
O4	C12	1.435921
O5	C13	1.427819
O6	C15	1.326353
O6	C18	1.430849
O7	C11	1.203030
O8	C15	1.202727
N9	C15	1.384249
N9	C11	1.397441
N9	C14	1.461432
C10	H20	1.090954
C10	H21	1.085647
C10	C11	1.521176
C12	H22	1.091653
C12	H23	1.090271
C12	C16	1.510258
C13	H24	1.092826
C13	H25	1.094881
C13	C17	1.509806
C14	H28	1.087941
C14	H26	1.087752
C14	H27	1.082717
C16	H31	1.090346
C16	H30	1.087731
C16	H29	1.089602
C17	H32	1.089595
C17	H33	1.089122
C17	H34	1.089035
C18	C19	1.509672
C18	H36	1.091813
C18	H35	1.092007
C19	H39	1.089572
C19	H38	1.089564
C19	H37	1.089475

Total SCF energy

	Value	Units
Total Energy	-1961.97584498	Eh
Nuclear Repulsion	2094.17459743	Eh
Electronic Energy	-4056.15044241	Eh
One Electron Energy	-6866.10477226	Eh
Two Electron Energy	2809.95432985	Eh
Potential Energy	-3918.38192736	Eh
Kinetic Energy	1956.40608238	Eh
Virial Ratio	2.00284694
Dispersion correction	-0.019022698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.93600	-8.59970	1.33629
y	-0.88954	0.76724	-0.12230
z	2.83443	-2.80384	0.03059
μ [Debye]			3.41167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97584498	Eh
Final Single Point Energy	-1961.99486768
Nuclear Repulsion	2094.17459743	Eh
Dispersion correction	-0.019022698	Eh

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