Mecarbam_CONF297_gas

Title:	Mecarbam_CONF297_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382533
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_CONF297_gas
S	-1.376841	0.115330	-1.494263
S	-0.789296	-0.551455	1.775350
P	-2.137795	-0.252192	0.434720
O	-3.212875	0.893426	0.684061
O	-3.192336	-1.432184	0.203068
O	4.172338	0.184356	0.660287
O	0.287158	2.188670	-0.247259
O	3.034462	-0.563556	-1.116063
N	2.154519	1.042053	0.270297
C	0.403920	0.005388	-1.197493
C	0.923765	1.177505	-0.379683
C	-2.840510	2.213619	1.108116
C	-2.726958	-2.762141	-0.031920
C	2.443695	1.976909	1.354568
C	3.119562	0.145168	-0.146484
C	-2.989890	3.201476	-0.023916
C	-3.928588	-3.666013	-0.163582
C	5.285390	-0.654700	0.334486
C	6.161290	-0.056725	-0.744701
H	0.857964	0.005585	-2.189188
H	0.643103	-0.948663	-0.737568
H	-1.821301	2.216591	1.499882
H	-3.510282	2.457187	1.933412
H	-2.088469	-3.078759	0.796883
H	-2.125349	-2.783919	-0.946404
H	2.818652	1.441402	2.221626
H	1.525794	2.481356	1.630796
H	3.173281	2.727881	1.054322
H	-2.294834	2.982531	-0.831629
H	-2.771972	4.204928	0.343141
H	-4.005581	3.201232	-0.418988
H	-3.597008	-4.690270	-0.333379
H	-4.558394	-3.372520	-1.002527
H	-4.533376	-3.654056	0.742303
H	4.937028	-1.648610	0.050899
H	5.835342	-0.743471	1.270371
H	7.043249	-0.683220	-0.880986
H	5.643781	-0.001419	-1.700468
H	6.503032	0.941176	-0.470555

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	2.105967
S1	C10	1.808665
S2	P3	1.924915
P3	O4	1.590726
P3	O5	1.599406
O4	C12	1.435753
O5	C13	1.428489
O6	C15	1.326933
O6	C18	1.431449
O7	C11	1.202189
O8	C15	1.204000
N9	C15	1.381817
N9	C11	1.398419
N9	C14	1.460555
C10	H20	1.090695
C10	H21	1.085796
C10	C11	1.520826
C12	H22	1.091914
C12	H23	1.090428
C12	C16	1.509858
C13	H24	1.093083
C13	H25	1.094846
C13	C17	1.509382
C14	H26	1.085887
C14	H27	1.083195
C14	H28	1.089221
C16	H30	1.090475
C16	H29	1.087860
C16	H31	1.089821
C17	H32	1.089898
C17	H33	1.089322
C17	H34	1.089284
C18	C19	1.513083
C18	H36	1.089132
C18	H35	1.090704
C19	H38	1.088285
C19	H37	1.090377
C19	H39	1.089839

Total SCF energy

	Value	Units
Total Energy	-1961.97494472	Eh
Nuclear Repulsion	2101.97316534	Eh
Electronic Energy	-4063.94811006	Eh
One Electron Energy	-6881.73906444	Eh
Two Electron Energy	2817.79095437	Eh
Potential Energy	-3918.39345868	Eh
Kinetic Energy	1956.41851396	Eh
Virial Ratio	2.00284010
Dispersion correction	-0.019343448	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.74660	-8.45549	1.29112
y	-0.55011	0.34924	-0.20087
z	-0.25527	0.31664	0.06136
μ [Debye]			3.32489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97494472	Eh
Final Single Point Energy	-1961.99428817
Nuclear Repulsion	2101.97316534	Eh
Dispersion correction	-0.019343448	Eh

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