Mecarbam_CONF162_gas

Title:	Mecarbam_CONF162_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382554
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_CONF162_gas
S	-1.147697	0.267034	-1.941823
S	-0.730934	-0.631463	1.315210
P	-1.967728	-0.436647	-0.151961
O	-3.223312	0.535078	0.062810
O	-2.711327	-1.770202	-0.619575
O	4.026245	-0.012021	0.840627
O	0.418692	2.288168	-0.483950
O	3.232902	-0.443034	-1.209871
N	2.199377	1.069750	0.173504
C	0.619159	0.168489	-1.552611
C	1.054160	1.274411	-0.601180
C	-3.032836	1.906805	0.448879
C	-3.153332	-2.758230	0.319499
C	2.378733	1.908290	1.355395
C	3.164362	0.137833	-0.157517
C	-3.195703	2.084239	1.941238
C	-4.324440	-2.297710	1.159540
C	5.152728	-0.866057	0.620724
C	6.267860	-0.157231	-0.116425
H	1.129194	0.281250	-2.510477
H	0.856146	-0.823708	-1.183118
H	-3.790663	2.469689	-0.096488
H	-2.057214	2.267697	0.115439
H	-2.314629	-3.054580	0.954117
H	-3.430888	-3.613899	-0.294596
H	1.556131	2.610885	1.404617
H	3.309379	2.470175	1.303381
H	2.376192	1.301229	2.257989
H	-4.169287	1.729917	2.280081
H	-3.119764	3.143682	2.189994
H	-2.419600	1.552297	2.489293
H	-4.695648	-3.137416	1.747897
H	-5.141211	-1.931854	0.538291
H	-4.039670	-1.508443	1.854498
H	4.844676	-1.769014	0.092362
H	5.473565	-1.152065	1.621585
H	5.977553	0.102990	-1.132953
H	6.574459	0.749421	0.404667
H	7.135755	-0.814324	-0.177823

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	2.090747
S1	C10	1.811899
S2	P3	1.928783
P3	O4	1.602145
P3	O5	1.596863
O4	C12	1.437694
O5	C13	1.432979
O6	C15	1.327249
O6	C18	1.430629
O7	C11	1.202192
O8	C15	1.203974
N9	C15	1.381753
N9	C11	1.397692
N9	C14	1.460200
C10	H20	1.091035
C10	C11	1.522337
C10	H21	1.084962
C12	C16	1.511669
C12	H23	1.092366
C12	H22	1.090213
C13	H24	1.092697
C13	H25	1.089183
C13	C17	1.513024
C14	H27	1.088358
C14	H26	1.082930
C14	H28	1.087752
C16	H30	1.090901
C16	H29	1.090057
C16	H31	1.088881
C17	H34	1.089497
C17	H32	1.090443
C17	H33	1.089457
C18	C19	1.513057
C18	H36	1.089247
C18	H35	1.090593
C19	H37	1.088725
C19	H39	1.090313
C19	H38	1.089751

Total SCF energy

	Value	Units
Total Energy	-1961.97294027	Eh
Nuclear Repulsion	2112.44628074	Eh
Electronic Energy	-4074.41922101	Eh
One Electron Energy	-6902.78255842	Eh
Two Electron Energy	2828.36333741	Eh
Potential Energy	-3918.38452292	Eh
Kinetic Energy	1956.41158265	Eh
Virial Ratio	2.00284263
Dispersion correction	-0.019687313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.60925	-4.89570	0.71355
y	0.30918	-0.52820	-0.21902
z	12.58766	-11.82421	0.76345
μ [Debye]			2.71387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97294027	Eh
Final Single Point Energy	-1961.99262758
Nuclear Repulsion	2112.44628074	Eh
Dispersion correction	-0.019687313	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License