Mecarbam_CONF242_gas

Title:	Mecarbam_CONF242_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382540
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_CONF242_gas
S	-0.345198	-0.476761	-1.539823
S	-1.043231	-0.014915	1.794708
P	-1.719617	-0.148715	-0.003623
O	-2.529872	1.114223	-0.549628
O	-2.714095	-1.377591	-0.271143
O	3.356595	-0.574086	0.537404
O	0.553668	2.867649	-0.115098
O	2.705366	-0.175485	-1.566065
N	1.936826	1.103408	0.184212
C	0.331466	1.198370	-1.754155
C	0.957291	1.804545	-0.513796
C	-3.074199	2.120226	0.318706
C	-2.728618	-2.557143	0.540191
C	2.221690	1.512988	1.556624
C	2.669583	0.078697	-0.390728
C	-4.333831	1.651475	1.009070
C	-1.579331	-3.482014	0.211997
C	4.230877	-1.616852	0.098265
C	5.554050	-1.079355	-0.401633
H	-0.465178	1.869179	-2.066196
H	1.048014	1.106638	-2.567175
H	-3.275312	2.968012	-0.334776
H	-2.316718	2.424587	1.042972
H	-3.686453	-3.031284	0.327448
H	-2.713021	-2.279903	1.596444
H	1.566628	2.336868	1.810897
H	3.253416	1.845138	1.659241
H	2.031373	0.694312	2.245101
H	-4.766446	2.477080	1.575184
H	-4.124844	0.844284	1.710674
H	-5.078325	1.308943	0.291195
H	-0.621551	-3.034157	0.479168
H	-1.561586	-3.735101	-0.847869
H	-1.680801	-4.408676	0.777600
H	3.740340	-2.223166	-0.663997
H	4.375841	-2.235842	0.982676
H	6.218402	-1.912153	-0.633829
H	5.433036	-0.489375	-1.308259
H	6.043147	-0.465723	0.354792

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	1.819307
S1	P3	2.087236
S2	P3	1.925979
P3	O5	1.603337
P3	O4	1.596761
O4	C12	1.436084
O5	C13	1.431718
O6	C15	1.326477
O6	C18	1.429886
O7	C11	1.205015
O8	C15	1.203040
N9	C15	1.384746
N9	C14	1.460280
N9	C11	1.392227
C10	C11	1.515782
C10	H21	1.087592
C10	H20	1.087196
C12	H23	1.091318
C12	C16	1.510961
C12	H22	1.089140
C13	H24	1.089733
C13	H25	1.092143
C13	C17	1.511277
C14	H27	1.088721
C14	H26	1.082839
C14	H28	1.086486
C16	H30	1.089716
C16	H29	1.090534
C16	H31	1.089470
C17	H33	1.089809
C17	H34	1.090369
C17	H32	1.090550
C18	C19	1.513138
C18	H36	1.089195
C18	H35	1.090544
C19	H39	1.089926
C19	H38	1.088435
C19	H37	1.090335

Total SCF energy

	Value	Units
Total Energy	-1961.97148045	Eh
Nuclear Repulsion	2170.09197506	Eh
Electronic Energy	-4132.06345551	Eh
One Electron Energy	-7017.99772931	Eh
Two Electron Energy	2885.93427380	Eh
Potential Energy	-3918.39632528	Eh
Kinetic Energy	1956.42484483	Eh
Virial Ratio	2.00283509
Dispersion correction	-0.020853644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.50218	-4.18487	0.31731
y	-6.17137	5.40251	-0.76887
z	6.33864	-6.01541	0.32323
μ [Debye]			2.26822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97148045	Eh
Final Single Point Energy	-1961.99233409
Nuclear Repulsion	2170.09197506	Eh
Dispersion correction	-0.020853644	Eh

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