Mecarbam_CONF1092_gas

Title:	Mecarbam_CONF1092_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382562
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_CONF1092_gas
S	-0.853177	-0.170331	-1.980997
S	-0.019408	-1.579714	1.022122
P	-1.267828	-0.490909	0.037095
O	-1.523796	0.977112	0.602413
O	-2.763458	-1.056126	-0.079918
O	2.875499	0.118558	0.134850
O	1.252823	2.250821	-2.522302
O	2.243504	1.472238	1.801586
N	1.487646	1.827833	-0.319937
C	0.964592	-0.018664	-1.943734
C	1.308249	1.428749	-1.646755
C	-1.429368	1.276341	2.006381
C	-3.024405	-2.425829	-0.409764
C	1.124553	3.207020	-0.014380
C	2.201770	1.137157	0.648956
C	-2.551645	0.661537	2.810801
C	-4.398185	-2.786667	0.100480
C	3.520958	-0.767143	1.058542
C	3.896307	-2.019532	0.304942
H	1.294489	-0.254015	-2.954314
H	1.359134	-0.761124	-1.259092
H	-1.467081	2.363808	2.053189
H	-0.455253	0.956374	2.380322
H	-2.263171	-3.067528	0.041189
H	-2.964423	-2.545287	-1.494481
H	1.894221	3.907225	-0.337482
H	0.985420	3.304285	1.056348
H	0.194332	3.456061	-0.516582
H	-2.474691	-0.424956	2.842577
H	-3.527127	0.931347	2.408089
H	-2.496817	1.024218	3.837592
H	-5.167402	-2.149802	-0.334595
H	-4.451252	-2.701455	1.185179
H	-4.625773	-3.818525	-0.166691
H	2.845507	-0.997028	1.883111
H	4.401763	-0.271418	1.472192
H	4.419347	-2.701431	0.975171
H	3.010874	-2.534659	-0.067500
H	4.557400	-1.806114	-0.534696

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	2.085042
S1	C10	1.824466
S2	P3	1.927259
P3	O4	1.593797
P3	O5	1.603144
O4	C12	1.438604
O5	C13	1.432822
O6	C15	1.325051
O6	C18	1.433280
O7	C11	1.202272
O8	C15	1.201073
N9	C14	1.458547
N9	C11	1.397103
N9	C15	1.387718
C10	C11	1.517004
C10	H20	1.088804
C10	H21	1.084272
C12	H23	1.091380
C12	H22	1.089127
C12	C16	1.511483
C13	H25	1.092922
C13	H24	1.092984
C13	C17	1.509246
C14	H28	1.086066
C14	H27	1.084102
C14	H26	1.089528
C16	H31	1.090341
C16	H30	1.089284
C16	H29	1.089678
C17	H33	1.089334
C17	H32	1.089303
C17	H34	1.089912
C18	C19	1.509065
C18	H36	1.092093
C18	H35	1.090411
C19	H37	1.089846
C19	H38	1.089982
C19	H39	1.089763

Total SCF energy

	Value	Units
Total Energy	-1961.97087416	Eh
Nuclear Repulsion	2200.54178600	Eh
Electronic Energy	-4162.51266016	Eh
One Electron Energy	-7078.14532364	Eh
Two Electron Energy	2915.63266349	Eh
Potential Energy	-3918.38959131	Eh
Kinetic Energy	1956.41871715	Eh
Virial Ratio	2.00283792
Dispersion correction	-0.022868231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.50169	3.13827	-0.36342
y	-7.17860	6.22993	-0.94867
z	11.01156	-10.61772	0.39384
μ [Debye]			2.76946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97087416	Eh
Final Single Point Energy	-1961.99374239
Nuclear Repulsion	2200.541786	Eh
Dispersion correction	-0.022868231	Eh

Report data

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