Mecarbam_CONF905_gas

Title:	Mecarbam_CONF905_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382469
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_CONF905_gas
S	0.420754	-1.208149	0.266210
S	-2.433260	-0.474417	1.993722
P	-1.547471	-0.507299	0.289027
O	-1.410934	0.889912	-0.471977
O	-2.177981	-1.445565	-0.844916
O	3.224815	-0.298601	-0.097757
O	0.777392	2.185058	1.750562
O	3.119791	0.983214	-1.930059
N	1.980741	1.590963	-0.064357
C	1.103755	-0.135495	1.565729
C	1.291903	1.301885	1.112405
C	-2.282759	1.996649	-0.189960
C	-2.739550	-2.725003	-0.514284
C	1.766068	2.899613	-0.675061
C	2.797982	0.744322	-0.798759
C	-3.666046	1.795144	-0.764295
C	-4.245953	-2.646339	-0.439065
C	3.999940	-1.283939	-0.791570
C	5.463308	-0.908688	-0.864636
H	2.029919	-0.595487	1.900494
H	0.412513	-0.113740	2.408286
H	-1.789861	2.856040	-0.642352
H	-2.323501	2.160482	0.888426
H	-2.328355	-3.095711	0.428446
H	-2.417858	-3.403081	-1.304943
H	2.716775	3.382331	-0.889573
H	1.208073	3.519557	0.015428
H	1.209415	2.797724	-1.604738
H	-4.184357	0.972137	-0.272403
H	-3.629363	1.595391	-1.834490
H	-4.258875	2.696790	-0.608035
H	-4.656600	-3.640501	-0.259934
H	-4.669276	-2.270056	-1.369894
H	-4.562138	-1.999388	0.377955
H	3.585388	-1.454159	-1.785727
H	3.863214	-2.195131	-0.209727
H	5.877217	-0.728271	0.127280
H	6.023396	-1.729861	-1.312927
H	5.621386	-0.023970	-1.478054

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	1.818193
S1	P3	2.089407
S2	P3	1.921377
P3	O5	1.601160
P3	O4	1.596862
O4	C12	1.436830
O5	C13	1.435841
O6	C18	1.432859
O6	C15	1.327132
O7	C11	1.204973
O8	C15	1.200196
N9	C14	1.460003
N9	C11	1.393855
N9	C15	1.387094
C10	H20	1.086941
C10	C11	1.518869
C10	H21	1.090042
C12	H23	1.091521
C12	H22	1.089110
C12	C16	1.511274
C13	C17	1.510330
C13	H25	1.090145
C13	H24	1.093273
C14	H27	1.082804
C14	H26	1.087601
C14	H28	1.088367
C16	H30	1.089295
C16	H31	1.090334
C16	H29	1.089929
C17	H34	1.089055
C17	H32	1.090448
C17	H33	1.089603
C18	H36	1.089728
C18	C19	1.512481
C18	H35	1.090494
C19	H39	1.088116
C19	H38	1.090407
C19	H37	1.089848

Total SCF energy

	Value	Units
Total Energy	-1961.97032804	Eh
Nuclear Repulsion	2155.90689093	Eh
Electronic Energy	-4117.87721897	Eh
One Electron Energy	-6989.04246995	Eh
Two Electron Energy	2871.16525098	Eh
Potential Energy	-3918.39659436	Eh
Kinetic Energy	1956.42626632	Eh
Virial Ratio	2.00283377
Dispersion correction	-0.020910400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.24912	1.56062	0.31150
y	-0.69116	-0.09662	-0.78778
z	-8.35649	7.81851	-0.53798
μ [Debye]			2.55073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97032804	Eh
Final Single Point Energy	-1961.99123844
Nuclear Repulsion	2155.90689093	Eh
Dispersion correction	-0.020910400	Eh

Report data

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