Mecarbam_CONF848_octanol

Title:	Mecarbam_CONF848_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382359
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_CONF848_octanol
S	0.001440	-1.356189	0.630671
S	-3.050969	-0.040626	1.494111
P	-1.812270	-0.485437	0.085787
O	-1.299289	0.730823	-0.816194
O	-2.322937	-1.529026	-1.013433
O	3.472119	0.446503	-1.036360
O	0.437340	2.168760	1.767253
O	2.945068	-0.778875	0.753261
N	1.892511	1.223467	0.322462
C	0.528255	-0.176536	1.909911
C	0.961592	1.160814	1.351556
C	-2.230256	1.707275	-1.341704
C	-3.314487	-2.541615	-0.760277
C	1.974706	2.455318	-0.461865
C	2.787928	0.197760	0.062177
C	-2.114671	3.012452	-0.598144
C	-2.738869	-3.739479	-0.047565
C	4.486966	-0.498999	-1.418883
C	5.101739	-0.006981	-2.703127
H	1.317253	-0.665647	2.477259
H	-0.301982	0.008517	2.591137
H	-3.253374	1.326195	-1.302348
H	-1.966507	1.827370	-2.392471
H	-3.686821	-2.816793	-1.746195
H	-4.143372	-2.108296	-0.197186
H	1.215339	3.147031	-0.118499
H	1.797331	2.249525	-1.514986
H	2.944834	2.934954	-0.344529
H	-2.396936	2.905623	0.448942
H	-2.787192	3.740343	-1.054284
H	-1.103555	3.416630	-0.651780
H	-2.428192	-3.501542	0.970270
H	-1.886778	-4.156211	-0.585276
H	-3.503961	-4.514337	0.015028
H	4.037173	-1.484388	-1.552837
H	5.235547	-0.568956	-0.627209
H	5.876300	-0.707754	-3.015058
H	4.366045	0.053538	-3.505571
H	5.567676	0.971143	-2.580746

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	1.818123
S1	P3	2.084383
S2	P3	1.927591
P3	O5	1.599420
P3	O4	1.598752
O4	C12	1.447867
O5	C13	1.439651
O6	C15	1.317867
O6	C18	1.438823
O7	C11	1.209793
O8	C15	1.206692
N9	C15	1.386216
N9	C11	1.389090
N9	C14	1.462663
C10	H20	1.087948
C10	C11	1.512629
C10	H21	1.089774
C12	H23	1.089999
C12	H22	1.092493
C12	C16	1.506562
C13	H25	1.091736
C13	H24	1.089215
C13	C17	1.508036
C14	H28	1.088562
C14	H27	1.087601
C14	H26	1.083054
C16	H31	1.090226
C16	H29	1.089713
C16	H30	1.090951
C17	H32	1.090469
C17	H34	1.090728
C17	H33	1.090348
C18	H36	1.091794
C18	C19	1.506423
C18	H35	1.091443
C19	H37	1.090105
C19	H38	1.090332
C19	H39	1.090321

Solvation input


CPCM Dielectric	-0.02794444Eh
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	-1961.99500752	Eh
Nuclear Repulsion	2143.45878651	Eh
Electronic Energy	-4105.45379403	Eh
One Electron Energy	-6965.36846247	Eh
Two Electron Energy	2859.91466845	Eh
Potential Energy	-3918.35617560	Eh
Kinetic Energy	1956.36116808	Eh
Virial Ratio	2.00287975
Dispersion correction	-0.020453763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.65324	-5.60236	1.05087
y	2.70525	-2.98087	-0.27562
z	-14.29057	11.89800	-2.39258
μ [Debye]			6.67904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99500752	Eh
Final Single Point Energy	-1962.01546128
CPCM Dielectric	-0.02794444	Eh
Nuclear Repulsion	2143.45878651	Eh
Dispersion correction	-0.020453763	Eh

Report data

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