Mecarbam_CONF144_gas

Title:	Mecarbam_CONF144_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382558
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_CONF144_gas
S	-1.239191	-0.461707	-1.552830
S	-0.539883	-1.449533	1.622927
P	-1.847997	-0.689041	0.447853
O	-2.404342	0.703978	0.970155
O	-3.210365	-1.505835	0.207928
O	4.278678	0.724662	0.336922
O	0.038162	1.916042	-0.462434
O	3.216502	-0.395687	-1.281966
N	2.138661	1.212772	-0.041892
C	0.540261	-0.247701	-1.313025
C	0.865726	1.053721	-0.597794
C	-3.246802	1.574353	0.205823
C	-3.182231	-2.906639	-0.078556
C	2.332595	2.310622	0.903338
C	3.218874	0.426052	-0.403152
C	-3.210491	2.941284	0.844311
C	-4.606873	-3.393530	-0.195034
C	5.485887	-0.000828	0.078793
C	5.483262	-1.369972	0.722780
H	0.978046	-0.261453	-2.310900
H	0.928152	-1.111366	-0.778536
H	-4.261957	1.170287	0.195820
H	-2.888146	1.628606	-0.824405
H	-2.651524	-3.429660	0.721374
H	-2.634764	-3.081095	-1.010165
H	1.375704	2.785880	1.080719
H	3.021554	3.055832	0.508915
H	2.717205	1.934427	1.847879
H	-2.200321	3.347258	0.827091
H	-3.559593	2.911450	1.875965
H	-3.859402	3.619187	0.289250
H	-4.610877	-4.462583	-0.408144
H	-5.136895	-2.887861	-1.002311
H	-5.156591	-3.233700	0.732478
H	6.269376	0.623970	0.505426
H	5.657923	-0.073348	-0.996058
H	4.737731	-2.025421	0.276927
H	6.459932	-1.834535	0.583645
H	5.296928	-1.304139	1.794321

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	2.103582
S1	C10	1.808246
S2	P3	1.915805
P3	O4	1.588339
P3	O5	1.606475
O4	C12	1.432304
O5	C13	1.430076
O6	C18	1.431894
O6	C15	1.326673
O7	C11	1.202823
O8	C15	1.203152
N9	C15	1.384304
N9	C11	1.398101
N9	C14	1.461624
C10	H21	1.087224
C10	H20	1.089770
C10	C11	1.520257
C12	H23	1.092221
C12	H22	1.092661
C12	C16	1.509134
C13	H24	1.093201
C13	C17	1.510045
C13	H25	1.094555
C14	H28	1.087017
C14	H26	1.083040
C14	H27	1.088840
C16	H31	1.090289
C16	H30	1.089528
C16	H29	1.088832
C17	H33	1.090101
C17	H32	1.090095
C17	H34	1.089961
C18	H35	1.089148
C18	C19	1.513037
C18	H36	1.090945
C19	H38	1.090441
C19	H39	1.089612
C19	H37	1.088216

Total SCF energy

	Value	Units
Total Energy	-1961.97573491	Eh
Nuclear Repulsion	2093.15038497	Eh
Electronic Energy	-4055.12611988	Eh
One Electron Energy	-6864.23903157	Eh
Two Electron Energy	2809.11291169	Eh
Potential Energy	-3918.38098000	Eh
Kinetic Energy	1956.40524508	Eh
Virial Ratio	2.00284731
Dispersion correction	-0.018553293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.68085	-2.00471	0.67615
y	0.43525	-0.24919	0.18606
z	2.29409	-2.62336	-0.32927
μ [Debye]			1.96922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97573491	Eh
Final Single Point Energy	-1961.99428821
Nuclear Repulsion	2093.15038497	Eh
Dispersion correction	-0.018553293	Eh

Report data

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