Mecarbam_CONF1044_gas

Title:	Mecarbam_CONF1044_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382564
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_CONF1044_gas
S	0.317119	-1.131447	0.706038
S	-2.883952	-0.299235	1.634717
P	-1.636387	-0.620045	0.205967
O	-1.407713	0.590542	-0.815714
O	-1.972521	-1.844663	-0.775323
O	3.633405	0.719135	-1.141787
O	0.394212	2.523379	1.374676
O	3.173278	-0.298984	0.797279
N	1.970076	1.530399	0.093681
C	0.702615	0.234713	1.842819
C	1.014428	1.525403	1.114791
C	-2.519885	1.387002	-1.263323
C	-2.781346	-2.956879	-0.371460
C	1.951797	2.644422	-0.848628
C	2.947813	0.557476	-0.017502
C	-2.539292	2.727055	-0.569245
C	-4.206049	-2.781509	-0.841974
C	4.691849	-0.205984	-1.410805
C	4.181673	-1.500551	-2.004288
H	1.529620	-0.106796	2.460127
H	-0.158142	0.423649	2.484583
H	-3.462856	0.859930	-1.098572
H	-2.389013	1.497277	-2.339996
H	-2.748617	-3.082047	0.713248
H	-2.321835	-3.835768	-0.824345
H	1.797496	2.284146	-1.863091
H	2.878793	3.213371	-0.809765
H	1.136244	3.305247	-0.581410
H	-2.696699	2.611772	0.501071
H	-3.352536	3.331246	-0.972345
H	-1.607263	3.269352	-0.720896
H	-4.675624	-1.929982	-0.350870
H	-4.786725	-3.671984	-0.599035
H	-4.251649	-2.636018	-1.921064
H	5.269457	-0.390573	-0.504189
H	5.332240	0.317006	-2.120133
H	3.603801	-1.320631	-2.910482
H	5.028925	-2.133191	-2.270467
H	3.562058	-2.051203	-1.298955

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	1.818590
S1	P3	2.080334
S2	P3	1.923711
P3	O5	1.604869
P3	O4	1.600514
O4	C12	1.439315
O5	C13	1.433293
O6	C15	1.326720
O6	C18	1.431265
O7	C11	1.203397
O8	C15	1.203423
N9	C15	1.383803
N9	C11	1.398554
N9	C14	1.459222
C10	H20	1.087030
C10	C11	1.514309
C10	H21	1.090165
C12	H23	1.090189
C12	H22	1.092768
C12	C16	1.509259
C13	H24	1.092396
C13	H25	1.090276
C13	C17	1.510601
C14	H28	1.083154
C14	H27	1.088363
C14	H26	1.087540
C16	H31	1.088927
C16	H29	1.087954
C16	H30	1.090368
C17	H33	1.090481
C17	H34	1.089808
C17	H32	1.089395
C18	H36	1.089388
C18	C19	1.512748
C18	H35	1.090714
C19	H39	1.088409
C19	H37	1.089722
C19	H38	1.090376

Total SCF energy

	Value	Units
Total Energy	-1961.97272505	Eh
Nuclear Repulsion	2143.88469116	Eh
Electronic Energy	-4105.85741621	Eh
One Electron Energy	-6965.42136373	Eh
Two Electron Energy	2859.56394752	Eh
Potential Energy	-3918.39109243	Eh
Kinetic Energy	1956.41836738	Eh
Virial Ratio	2.00283904
Dispersion correction	-0.020406470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.28171	0.98067	0.69896
y	0.42682	-0.71831	-0.29149
z	-14.69030	13.06124	-1.62907
μ [Debye]			4.56631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97272505	Eh
Final Single Point Energy	-1961.99313152
Nuclear Repulsion	2143.88469116	Eh
Dispersion correction	-0.020406470	Eh

Report data

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