Mecarbam_CONF1004_gas

Title:	Mecarbam_CONF1004_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382571
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_CONF1004_gas
S	0.533310	-1.123340	0.226900
S	-2.380053	-0.592011	1.939223
P	-1.482397	-0.573535	0.241125
O	-1.440031	0.825088	-0.528455
O	-2.030952	-1.573846	-0.881941
O	3.226931	-0.079979	-0.296340
O	0.701797	2.395154	1.460499
O	2.933832	1.017843	-2.219635
N	1.917883	1.755034	-0.312117
C	1.154980	0.084519	1.436418
C	1.258400	1.494580	0.883195
C	-2.374168	1.881106	-0.253055
C	-2.559379	-2.864716	-0.545461
C	1.653391	3.065114	-0.898031
C	2.706919	0.880085	-1.050160
C	-3.733512	1.607315	-0.852840
C	-4.068646	-2.849806	-0.597342
C	3.915543	-1.134302	-0.977976
C	4.294064	-2.172528	0.050734
H	2.109998	-0.291789	1.795436
H	0.468863	0.125329	2.282651
H	-1.921330	2.769648	-0.690800
H	-2.441025	2.035642	0.825244
H	-2.214196	-3.178389	0.442976
H	-2.144894	-3.557243	-1.278553
H	1.929993	3.852640	-0.201797
H	0.597373	3.170236	-1.141586
H	2.230214	3.170465	-1.808665
H	-4.214519	0.754656	-0.373538
H	-3.666387	1.414778	-1.922987
H	-4.377724	2.474416	-0.704617
H	-4.452781	-3.854353	-0.417586
H	-4.427503	-2.521585	-1.572470
H	-4.477448	-2.191163	0.167870
H	4.798582	-0.730873	-1.477008
H	3.265118	-1.560173	-1.744535
H	4.841027	-2.980348	-0.434553
H	4.936936	-1.756541	0.826210
H	3.413829	-2.607830	0.524637

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	1.818882
S1	P3	2.089393
S2	P3	1.920850
P3	O4	1.596933
P3	O5	1.600878
O4	C12	1.436534
O5	C13	1.434852
O6	C18	1.431926
O6	C15	1.326793
O7	C11	1.205869
O8	C15	1.199224
N9	C14	1.459301
N9	C11	1.389793
N9	C15	1.390259
C10	C11	1.518230
C10	H20	1.087456
C10	H21	1.090198
C12	H23	1.091366
C12	H22	1.089123
C12	C16	1.510801
C13	H24	1.092955
C13	H25	1.090328
C13	C17	1.510232
C14	H26	1.086944
C14	H28	1.083087
C14	H27	1.088827
C16	H30	1.089399
C16	H31	1.090341
C16	H29	1.090012
C17	H33	1.089671
C17	H34	1.089256
C17	H32	1.090407
C18	H35	1.091579
C18	H36	1.091802
C18	C19	1.509780
C19	H38	1.089813
C19	H39	1.090360
C19	H37	1.089608

Total SCF energy

	Value	Units
Total Energy	-1961.97100222	Eh
Nuclear Repulsion	2166.08975418	Eh
Electronic Energy	-4128.06075640	Eh
One Electron Energy	-7009.28616863	Eh
Two Electron Energy	2881.22541223	Eh
Potential Energy	-3918.39241478	Eh
Kinetic Energy	1956.42141256	Eh
Virial Ratio	2.00283660
Dispersion correction	-0.021237059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.80024	4.10910	0.30885
y	-3.83900	3.00041	-0.83859
z	-6.38293	5.93121	-0.45172
μ [Debye]			2.54520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97100222	Eh
Final Single Point Energy	-1961.99223928
Nuclear Repulsion	2166.08975418	Eh
Dispersion correction	-0.021237059	Eh

Report data

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