Mecarbam_CONF280_gas

Title:	Mecarbam_CONF280_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382537
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_CONF280_gas
S	-1.279304	0.359198	-1.956259
S	-0.607845	-0.961540	1.112540
P	-1.968305	-0.506667	-0.177739
O	-3.147211	0.471393	0.285257
O	-2.828995	-1.735052	-0.728314
O	4.033008	0.132344	0.563423
O	0.238703	2.316767	-0.370938
O	3.145054	-0.203590	-1.461290
N	2.119838	1.161051	0.076654
C	0.506156	0.327369	-1.653621
C	0.927036	1.361944	-0.619452
C	-2.955477	1.854620	0.614117
C	-3.163741	-2.858859	0.093489
C	2.323505	1.915141	1.310240
C	3.106372	0.301672	-0.370130
C	-2.516182	2.052293	2.046930
C	-4.189591	-2.528363	1.154750
C	5.141822	-0.708336	0.231407
C	6.068108	-0.728352	1.422848
H	0.963345	0.556768	-2.617442
H	0.808538	-0.680669	-1.390015
H	-3.927104	2.317567	0.441087
H	-2.243908	2.306884	-0.078510
H	-2.254590	-3.261080	0.546851
H	-3.550666	-3.602878	-0.601806
H	2.380456	1.243133	2.163753
H	1.482666	2.583788	1.446398
H	3.232579	2.510975	1.262003
H	-3.220849	1.603038	2.746434
H	-2.465816	3.120932	2.258436
H	-1.531250	1.625924	2.227028
H	-5.077743	-2.070734	0.721041
H	-3.786305	-1.853211	1.908759
H	-4.493539	-3.445194	1.660894
H	5.647793	-0.322149	-0.655830
H	4.783766	-1.712306	-0.005533
H	5.572400	-1.124659	2.308510
H	6.924139	-1.366507	1.205765
H	6.444207	0.267306	1.655760

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	2.094655
S1	C10	1.811207
S2	P3	1.929399
P3	O4	1.600246
P3	O5	1.597764
O4	C12	1.434652
O5	C13	1.431907
O6	C18	1.430540
O6	C15	1.326215
O7	C11	1.203016
O8	C15	1.203086
N9	C14	1.460091
N9	C15	1.382533
N9	C11	1.395600
C10	H20	1.091145
C10	C11	1.522167
C10	H21	1.084926
C12	C16	1.511624
C12	H23	1.091149
C12	H22	1.090100
C13	H25	1.089362
C13	H24	1.092646
C13	C17	1.512571
C14	H26	1.087806
C14	H27	1.082884
C14	H28	1.088008
C16	H30	1.090532
C16	H29	1.089813
C16	H31	1.088263
C17	H32	1.089193
C17	H33	1.089495
C17	H34	1.090479
C18	C19	1.509284
C18	H36	1.091925
C18	H35	1.091942
C19	H39	1.089511
C19	H38	1.089567
C19	H37	1.089579

Total SCF energy

	Value	Units
Total Energy	-1961.97258045	Eh
Nuclear Repulsion	2116.61109957	Eh
Electronic Energy	-4078.58368002	Eh
One Electron Energy	-6911.09866345	Eh
Two Electron Energy	2832.51498342	Eh
Potential Energy	-3918.39445400	Eh
Kinetic Energy	1956.42187355	Eh
Virial Ratio	2.00283717
Dispersion correction	-0.019775472	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.18060	-6.36476	0.81585
y	-1.14071	0.98551	-0.15520
z	15.79394	-15.02720	0.76674
μ [Debye]			2.87300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97258045	Eh
Final Single Point Energy	-1961.99235593
Nuclear Repulsion	2116.61109957	Eh
Dispersion correction	-0.019775472	Eh

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