Mecarbam_CONF378_gas

Title:	Mecarbam_CONF378_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382527
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_CONF378_gas
S	-1.086018	-0.111975	-1.902876
S	-0.522605	-1.650141	1.102941
P	-1.783580	-0.753724	-0.033909
O	-2.445674	0.502252	0.703255
O	-3.026284	-1.613969	-0.582862
O	4.226196	0.555041	0.651620
O	0.062340	1.971667	-0.176094
O	3.358569	0.065005	-1.353177
N	2.118936	1.148995	0.247173
C	0.669052	0.087735	-1.499689
C	0.908312	1.163343	-0.452113
C	-3.258712	1.455237	0.008714
C	-3.608350	-2.660143	0.202327
C	2.186144	1.891026	1.504087
C	3.252719	0.532407	-0.249060
C	-3.948931	2.318518	1.036613
C	-4.379636	-2.142269	1.396624
C	5.481600	-0.026127	0.282209
C	5.481021	-1.532888	0.418243
H	1.151103	0.352712	-2.440802
H	1.070606	-0.874488	-1.191730
H	-3.997001	0.942514	-0.615148
H	-2.621325	2.054890	-0.642552
H	-2.823844	-3.350816	0.521071
H	-4.266501	-3.191985	-0.484056
H	2.503759	1.237773	2.312501
H	1.198572	2.272490	1.732130
H	2.873628	2.732238	1.432742
H	-3.224474	2.841372	1.659424
H	-4.599502	1.729297	1.682517
H	-4.561747	3.065931	0.532487
H	-3.724553	-1.666178	2.125238
H	-4.875176	-2.976077	1.894474
H	-5.146110	-1.427529	1.097633
H	6.196881	0.422148	0.970725
H	5.752030	0.275093	-0.731003
H	5.194937	-1.840260	1.423828
H	4.808235	-2.002431	-0.296765
H	6.485819	-1.911461	0.227821

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	2.095584
S1	C10	1.811826
S2	P3	1.919909
P3	O4	1.599767
P3	O5	1.608006
O4	C12	1.432340
O5	C13	1.431713
O6	C15	1.326422
O6	C18	1.431873
O7	C11	1.202183
O8	C15	1.203637
N9	C15	1.382712
N9	C11	1.398148
N9	C14	1.461150
C10	H20	1.090082
C10	H21	1.087179
C10	C11	1.520393
C12	H23	1.090868
C12	H22	1.094148
C12	C16	1.509382
C13	H25	1.089560
C13	H24	1.092738
C13	C17	1.513083
C14	H26	1.086808
C14	H27	1.082967
C14	H28	1.088743
C16	H31	1.090098
C16	H29	1.089086
C16	H30	1.089778
C17	H34	1.089831
C17	H32	1.089346
C17	H33	1.090252
C18	C19	1.512889
C18	H36	1.091084
C18	H35	1.089326
C19	H38	1.088278
C19	H37	1.089735
C19	H39	1.090503

Total SCF energy

	Value	Units
Total Energy	-1961.97236247	Eh
Nuclear Repulsion	2107.85849869	Eh
Electronic Energy	-4069.83086115	Eh
One Electron Energy	-6893.70783047	Eh
Two Electron Energy	2823.87696932	Eh
Potential Energy	-3918.38056544	Eh
Kinetic Energy	1956.40820297	Eh
Virial Ratio	2.00284407
Dispersion correction	-0.019469853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13311	0.46729	0.33418
y	1.05855	-0.85293	0.20563
z	10.13980	-9.75582	0.38397
μ [Debye]			1.39542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97236247	Eh
Final Single Point Energy	-1961.99183232
Nuclear Repulsion	2107.85849869	Eh
Dispersion correction	-0.019469853	Eh

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