Mecarbam_CONF294_gas

Title:	Mecarbam_CONF294_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382535
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_CONF294_gas
S	-1.398509	0.028448	-1.452300
S	-0.787972	0.275511	1.867067
P	-2.144087	0.079439	0.516109
O	-3.277180	1.205420	0.441281
O	-3.137896	-1.155870	0.635223
O	4.152244	-0.055702	0.660077
O	0.393597	-2.123940	-0.622151
O	2.911596	1.021337	-0.857908
N	2.256937	-1.014838	-0.006921
C	0.377202	0.196046	-1.153682
C	0.987074	-1.077944	-0.589894
C	-2.903746	2.580498	0.339932
C	-2.668886	-2.490119	0.883428
C	2.712493	-2.179802	0.749625
C	3.094515	0.080892	-0.129805
C	-4.165030	3.405098	0.254170
C	-2.804516	-3.342795	-0.355846
C	5.164262	0.953731	0.586277
C	6.101644	0.731599	-0.580398
H	0.559319	1.055482	-0.516682
H	0.815375	0.422650	-2.126850
H	-2.284697	2.729199	-0.550825
H	-2.308728	2.862768	1.212336
H	-3.286167	-2.874701	1.696056
H	-1.635513	-2.472878	1.236229
H	2.858892	-1.925413	1.797028
H	3.643689	-2.570566	0.344417
H	1.955992	-2.951038	0.678992
H	-3.905648	4.461468	0.185481
H	-4.788663	3.267604	1.136665
H	-4.751259	3.144428	-0.626367
H	-2.502953	-4.364859	-0.122973
H	-2.163258	-2.979698	-1.156479
H	-3.834964	-3.369279	-0.709493
H	5.697955	0.869522	1.531902
H	4.707842	1.943166	0.541589
H	5.591417	0.844793	-1.535412
H	6.904189	1.468894	-0.544760
H	6.557926	-0.257274	-0.540190

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	C10	1.808428
S1	P3	2.105498
S2	P3	1.924209
P3	O4	1.599166
P3	O5	1.589916
O4	C12	1.428483
O5	C13	1.435896
O6	C15	1.327163
O6	C18	1.431287
O7	C11	1.203064
O8	C15	1.203341
N9	C15	1.384652
N9	C11	1.398711
N9	C14	1.461860
C10	H21	1.091055
C10	H20	1.085157
C10	C11	1.520806
C12	H23	1.093074
C12	H22	1.094889
C12	C16	1.509357
C13	H25	1.092074
C13	H24	1.090552
C13	C17	1.510381
C14	H27	1.088125
C14	H26	1.087750
C14	H28	1.082630
C16	H29	1.089915
C16	H31	1.089476
C16	H30	1.089321
C17	H32	1.090773
C17	H33	1.088147
C17	H34	1.089766
C18	H35	1.089094
C18	H36	1.090549
C18	C19	1.512996
C19	H38	1.090391
C19	H37	1.088667
C19	H39	1.089807

Total SCF energy

	Value	Units
Total Energy	-1961.97555539	Eh
Nuclear Repulsion	2099.58385658	Eh
Electronic Energy	-4061.55941197	Eh
One Electron Energy	-6876.99172760	Eh
Two Electron Energy	2815.43231564	Eh
Potential Energy	-3918.38871187	Eh
Kinetic Energy	1956.41315648	Eh
Virial Ratio	2.00284316
Dispersion correction	-0.019181321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.87071	-8.50979	1.36092
y	1.10199	-0.89850	0.20349
z	-0.57467	0.57081	-0.00386
μ [Debye]			3.49766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97555539	Eh
Final Single Point Energy	-1961.99473671
Nuclear Repulsion	2099.58385658	Eh
Dispersion correction	-0.019181321	Eh

Report data

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