Mecarbam_CONF890_octanol

Title:	Mecarbam_CONF890_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382351
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_CONF890_octanol
S	0.115236	-1.032659	1.171094
S	-2.889339	0.377202	2.060536
P	-1.759786	-0.271925	0.646775
O	-1.325570	0.809430	-0.457215
O	-2.418378	-1.505386	-0.120610
O	3.139946	0.174918	-1.460371
O	0.640105	2.678728	1.287120
O	3.018637	-0.481265	0.674237
N	1.883040	1.373970	-0.073330
C	0.788371	0.442213	1.995015
C	1.110865	1.587663	1.059373
C	-2.163335	1.927013	-0.817393
C	-1.848918	-2.137267	-1.291185
C	1.847707	2.379203	-1.135179
C	2.709835	0.269992	-0.217705
C	-3.400426	1.505034	-1.571223
C	-1.353788	-3.521483	-0.957971
C	4.049316	-0.890221	-1.788582
C	3.327755	-2.189712	-2.050229
H	1.662930	0.109370	2.551322
H	0.060460	0.809729	2.717475
H	-1.527105	2.557587	-1.436272
H	-2.421460	2.486952	0.083064
H	-1.051119	-1.524797	-1.715551
H	-2.653884	-2.180994	-2.024062
H	1.402247	1.970694	-2.040091
H	2.847659	2.744796	-1.359167
H	1.251084	3.221394	-0.805565
H	-3.152596	0.905880	-2.448113
H	-3.926046	2.396619	-1.915975
H	-4.090893	0.941197	-0.943297
H	-1.039293	-4.017250	-1.877147
H	-2.137740	-4.127934	-0.504894
H	-0.496505	-3.503131	-0.284506
H	4.801299	-0.996728	-1.005709
H	4.552122	-0.541933	-2.689451
H	4.051221	-2.930234	-2.394347
H	2.847457	-2.586488	-1.156399
H	2.574500	-2.075849	-2.830395

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	1.818572
S1	P3	2.090295
S2	P3	1.922492
P3	O5	1.595008
P3	O4	1.605200
O4	C12	1.442418
O5	C13	1.446998
O6	C15	1.318428
O6	C18	1.438470
O7	C11	1.209920
O8	C15	1.206361
N9	C15	1.386795
N9	C11	1.387420
N9	C14	1.462623
C10	C11	1.513765
C10	H20	1.088630
C10	H21	1.089436
C12	H23	1.091322
C12	H22	1.088772
C12	C16	1.508880
C13	C17	1.507395
C13	H24	1.091645
C13	H25	1.089491
C14	H27	1.087995
C14	H28	1.083462
C14	H26	1.088200
C16	H31	1.090389
C16	H29	1.090569
C16	H30	1.090896
C17	H34	1.090333
C17	H33	1.089790
C17	H32	1.090677
C18	H35	1.090739
C18	C19	1.509234
C18	H36	1.088891
C19	H37	1.090960
C19	H39	1.090420
C19	H38	1.089518

Solvation input


CPCM Dielectric	-0.03022954Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1961.99356117	Eh
Nuclear Repulsion	2181.89137692	Eh
Electronic Energy	-4143.88493809	Eh
One Electron Energy	-7041.49637831	Eh
Two Electron Energy	2897.61144022	Eh
Potential Energy	-3918.34575499	Eh
Kinetic Energy	1956.35219382	Eh
Virial Ratio	2.00288362
Dispersion correction	-0.021757619	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.24650	-3.55730	1.68920
y	-5.80147	5.20048	-0.60099
z	-22.35134	18.79619	-3.55516
μ [Debye]			10.12062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99356117	Eh
Final Single Point Energy	-1962.01531879
CPCM Dielectric	-0.03022954	Eh
Nuclear Repulsion	2181.89137692	Eh
Dispersion correction	-0.021757619	Eh

Report data

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