Mecarbam_CONF295_gas

Title:	Mecarbam_CONF295_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382534
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_CONF295_gas
S	-1.391134	0.161996	-1.497889
S	-0.762197	-0.509680	1.763666
P	-2.127619	-0.230935	0.435041
O	-3.217455	0.898739	0.693771
O	-3.161229	-1.429427	0.210198
O	4.137174	0.130998	0.674195
O	0.301973	2.221480	-0.263537
O	3.019392	-0.547372	-1.142756
N	2.144091	1.038511	0.267575
C	0.392778	0.041727	-1.224323
C	0.923464	1.200914	-0.394857
C	-2.853126	2.222857	1.113113
C	-2.670825	-2.748828	-0.034703
C	2.432551	1.950359	1.370990
C	3.099694	0.133855	-0.153008
C	-3.038568	3.210731	-0.013667
C	-3.852944	-3.681475	-0.136100
C	5.243616	-0.714426	0.341639
C	6.148402	-0.093491	-0.700080
H	0.835832	0.057591	-2.220941
H	0.634103	-0.920256	-0.783044
H	-1.825400	2.238738	1.481529
H	-3.506672	2.456576	1.953959
H	-2.005169	-3.049135	0.778668
H	-2.091254	-2.756880	-0.963501
H	2.791434	1.395145	2.232298
H	1.517916	2.460819	1.646739
H	3.174339	2.697551	1.092009
H	-2.827341	4.216080	0.351965
H	-4.061580	3.197691	-0.388629
H	-2.356292	3.003923	-0.835514
H	-4.511548	-3.402950	-0.957782
H	-4.433663	-3.685956	0.785433
H	-3.499978	-4.696821	-0.316312
H	4.885840	-1.692452	0.017672
H	5.773936	-0.843328	1.284120
H	5.648710	0.005892	-1.661844
H	6.502527	0.887498	-0.383874
H	7.021583	-0.730304	-0.844832

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	2.105475
S1	C10	1.808769
S2	P3	1.925440
P3	O4	1.590864
P3	O5	1.598527
O4	C12	1.435922
O5	C13	1.428738
O6	C15	1.326890
O6	C18	1.431625
O7	C11	1.202103
O8	C15	1.204209
N9	C15	1.381474
N9	C11	1.398256
N9	C14	1.460206
C10	H20	1.090778
C10	H21	1.085530
C10	C11	1.520972
C12	H22	1.091881
C12	H23	1.090307
C12	C16	1.509939
C13	H24	1.093094
C13	H25	1.094821
C13	C17	1.509144
C14	H26	1.085777
C14	H27	1.083127
C14	H28	1.089209
C16	H29	1.090427
C16	H31	1.087981
C16	H30	1.089642
C17	H34	1.089949
C17	H32	1.089264
C17	H33	1.089256
C18	H36	1.089094
C18	H35	1.090639
C18	C19	1.513069
C19	H37	1.088375
C19	H39	1.090380
C19	H38	1.089830

Total SCF energy

	Value	Units
Total Energy	-1961.97474063	Eh
Nuclear Repulsion	2104.43575667	Eh
Electronic Energy	-4066.41049730	Eh
One Electron Energy	-6886.65328539	Eh
Two Electron Energy	2820.24278809	Eh
Potential Energy	-3918.39776014	Eh
Kinetic Energy	1956.42301951	Eh
Virial Ratio	2.00283769
Dispersion correction	-0.019387951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.72409	-8.46953	1.25456
y	-0.91434	0.66673	-0.24761
z	-0.04675	0.12595	0.07919
μ [Debye]			3.25659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97474063	Eh
Final Single Point Energy	-1961.99412858
Nuclear Repulsion	2104.43575667	Eh
Dispersion correction	-0.019387951	Eh

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