Mecarbam_CONF345_gas

Title:	Mecarbam_CONF345_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382528
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_CONF345_gas
S	0.262848	-1.224182	0.520720
S	-2.836889	-0.320013	1.676780
P	-1.613367	-0.378525	0.194275
O	-1.208981	1.037362	-0.438596
O	-2.071422	-1.228900	-1.086888
O	3.476723	0.727677	-1.198913
O	0.630510	2.205825	1.939660
O	3.190324	-0.546336	0.618727
N	2.026101	1.413715	0.344558
C	0.796338	-0.146248	1.886618
C	1.154320	1.252492	1.424564
C	-2.054761	2.191203	-0.323024
C	-3.020553	-2.298561	-0.990802
C	1.991649	2.678759	-0.380172
C	2.921086	0.429363	-0.032096
C	-3.262753	2.107430	-1.227264
C	-2.437813	-3.535635	-0.345873
C	4.423372	-0.206513	-1.729056
C	3.748873	-1.386952	-2.392491
H	1.631391	-0.651978	2.364685
H	-0.013789	-0.051066	2.609789
H	-1.415859	3.029515	-0.598136
H	-2.350889	2.323006	0.719228
H	-3.318131	-2.498063	-2.019660
H	-3.901204	-1.958133	-0.441473
H	1.659789	2.524833	-1.405038
H	2.969453	3.156082	-0.390042
H	1.296907	3.341335	0.122110
H	-3.942523	1.316678	-0.910106
H	-2.975117	1.926782	-2.262478
H	-3.812825	3.048093	-1.188277
H	-1.536342	-3.868448	-0.859612
H	-3.167968	-4.344336	-0.388869
H	-2.196655	-3.363870	0.702998
H	5.106404	-0.535294	-0.944468
H	4.994439	0.370960	-2.454976
H	4.507154	-2.023336	-2.849938
H	3.194968	-1.990370	-1.675993
H	3.066699	-1.063424	-3.178029

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	1.819953
S1	P3	2.083719
S2	P3	1.923084
P3	O5	1.604472
P3	O4	1.602744
O4	C12	1.435287
O5	C13	1.433268
O6	C15	1.326343
O6	C18	1.431750
O7	C11	1.203555
O8	C15	1.203349
N9	C15	1.382684
N9	C11	1.397286
N9	C14	1.458340
C10	H20	1.087025
C10	C11	1.515955
C10	H21	1.090111
C12	H22	1.089334
C12	H23	1.091491
C12	C16	1.511262
C13	H25	1.092337
C13	H24	1.089451
C13	C17	1.511910
C14	H27	1.088134
C14	H26	1.088198
C14	H28	1.083495
C16	H30	1.089512
C16	H31	1.090388
C16	H29	1.089938
C17	H34	1.089858
C17	H33	1.090400
C17	H32	1.089652
C18	H36	1.089290
C18	C19	1.512789
C18	H35	1.090967
C19	H38	1.088252
C19	H39	1.089542
C19	H37	1.090519

Total SCF energy

	Value	Units
Total Energy	-1961.97291104	Eh
Nuclear Repulsion	2169.65744732	Eh
Electronic Energy	-4131.63035835	Eh
One Electron Energy	-7016.87045604	Eh
Two Electron Energy	2885.24009768	Eh
Potential Energy	-3918.39682770	Eh
Kinetic Energy	1956.42391666	Eh
Virial Ratio	2.00283629
Dispersion correction	-0.021013345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.79151	-0.22267	0.56884
y	-1.10085	1.07259	-0.02826
z	-15.12221	13.42756	-1.69465
μ [Debye]			4.54421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97291104	Eh
Final Single Point Energy	-1961.99392438
Nuclear Repulsion	2169.65744732	Eh
Dispersion correction	-0.021013345	Eh

Report data

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