Mecarbam_CONF513_gas

Title:	Mecarbam_CONF513_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382507
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_CONF513_gas
S	0.152010	0.825700	-1.112418
S	-2.760275	1.633544	0.481102
P	-1.602311	0.235767	-0.153566
O	-2.197308	-0.747488	-1.272383
O	-1.058973	-0.795455	0.943500
O	3.790897	-0.979275	-0.076568
O	0.934568	1.380643	2.455225
O	3.131304	1.000494	-0.881093
N	2.351244	0.213996	1.133898
C	0.797868	1.945679	0.169481
C	1.372661	1.189206	1.350139
C	-3.080418	-0.256493	-2.291492
C	-1.759689	-1.019441	2.176493
C	2.593669	-0.756444	2.196511
C	3.093338	0.148183	-0.032630
C	-4.516039	-0.592382	-1.963828
C	-3.023416	-1.825857	1.981623
C	4.593309	-1.205783	-1.241134
C	3.774166	-1.714275	-2.407477
H	-0.014930	2.566924	0.545361
H	1.529929	2.581597	-0.320518
H	-2.763441	-0.737615	-3.217270
H	-2.960665	0.822565	-2.420469
H	-1.975478	-0.060467	2.651239
H	-1.046791	-1.552378	2.804399
H	2.337051	-1.760954	1.865790
H	1.974231	-0.494499	3.045889
H	3.634606	-0.741444	2.513413
H	-5.162604	-0.283564	-2.786058
H	-4.842576	-0.070997	-1.065034
H	-4.647766	-1.664256	-1.816916
H	-3.456083	-2.064486	2.953633
H	-2.823942	-2.761909	1.461050
H	-3.770174	-1.266191	1.418755
H	5.321608	-1.951743	-0.925486
H	5.133106	-0.296115	-1.508392
H	3.238275	-2.626978	-2.148199
H	3.055081	-0.972052	-2.749073
H	4.438762	-1.943297	-3.241153

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	1.820646
S1	P3	2.084481
S2	P3	1.922879
P3	O4	1.603921
P3	O5	1.600684
O4	C12	1.435111
O5	C13	1.435773
O6	C18	1.432266
O6	C15	1.326530
O7	C11	1.204072
O8	C15	1.203231
N9	C11	1.398363
N9	C15	1.384132
N9	C14	1.459339
C10	C11	1.515451
C10	H21	1.086464
C10	H20	1.089895
C12	H22	1.090421
C12	H23	1.093317
C12	C16	1.510362
C13	H25	1.089271
C13	C17	1.511717
C13	H24	1.091595
C14	H28	1.088210
C14	H26	1.088241
C14	H27	1.083403
C16	H30	1.089174
C16	H29	1.090631
C16	H31	1.089885
C17	H33	1.089486
C17	H32	1.090389
C17	H34	1.089814
C18	H35	1.089270
C18	C19	1.513247
C18	H36	1.091010
C19	H39	1.090484
C19	H38	1.088424
C19	H37	1.089693

Total SCF energy

	Value	Units
Total Energy	-1961.97316975	Eh
Nuclear Repulsion	2150.68390951	Eh
Electronic Energy	-4112.65707926	Eh
One Electron Energy	-6978.97215904	Eh
Two Electron Energy	2866.31507978	Eh
Potential Energy	-3918.38774972	Eh
Kinetic Energy	1956.41457997	Eh
Virial Ratio	2.00284121
Dispersion correction	-0.020447412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.94486	2.63181	0.68695
y	-15.83234	14.30408	-1.52826
z	-2.89734	2.39278	-0.50455
μ [Debye]			4.44781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97316975	Eh
Final Single Point Energy	-1961.99361716
Nuclear Repulsion	2150.68390951	Eh
Dispersion correction	-0.020447412	Eh

Report data

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