Mecarbam_CONF661_octanol

Title:	Mecarbam_CONF661_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382376
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_CONF661_octanol
S	-0.219142	1.155969	-0.720433
S	-2.993954	1.000876	1.303221
P	-1.931241	0.159561	-0.068043
O	-2.661236	-0.103284	-1.467397
O	-1.335895	-1.283478	0.276625
O	3.529682	-0.940921	-0.942081
O	0.886858	-0.139330	2.575384
O	2.778651	1.149727	-0.698350
N	2.098951	-0.533902	0.713678
C	0.578392	1.466204	0.884345
C	1.213413	0.225345	1.469119
C	-3.742233	0.710951	-1.962425
C	-2.168174	-2.302229	0.881334
C	2.372574	-1.902605	1.150546
C	2.805624	-0.007179	-0.356208
C	-3.276594	2.054486	-2.465097
C	-1.857113	-2.452704	2.345990
C	4.424460	-0.542473	-1.996758
C	5.716129	0.022130	-1.455790
H	-0.168352	1.819874	1.595264
H	1.294116	2.270152	0.729974
H	-4.496919	0.824157	-1.182054
H	-4.179472	0.124832	-2.769554
H	-1.947705	-3.218104	0.335404
H	-3.224545	-2.076052	0.727527
H	3.383856	-2.001182	1.541441
H	2.232488	-2.598337	0.327893
H	1.677594	-2.170473	1.937160
H	-2.506994	1.955810	-3.231047
H	-2.892555	2.684465	-1.662334
H	-4.124554	2.575438	-2.911761
H	-2.463580	-3.262783	2.752674
H	-2.090680	-1.547138	2.901859
H	-0.812050	-2.709113	2.512011
H	3.927052	0.158685	-2.667461
H	4.608113	-1.461505	-2.550503
H	6.387507	0.228776	-2.290210
H	5.566762	0.955557	-0.913891
H	6.215720	-0.688342	-0.796526

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	2.085599
S1	C10	1.818686
S2	P3	1.928091
P3	O5	1.598623
P3	O4	1.600054
O4	C12	1.441036
O5	C13	1.447831
O6	C18	1.439351
O6	C15	1.318856
O7	C11	1.209731
O8	C15	1.206739
N9	C14	1.462556
N9	C15	1.386175
N9	C11	1.389721
C10	H20	1.090007
C10	H21	1.087393
C10	C11	1.511603
C12	H23	1.089115
C12	C16	1.508173
C12	H22	1.091488
C13	C17	1.504865
C13	H24	1.088794
C13	H25	1.091207
C14	H27	1.086474
C14	H26	1.088672
C14	H28	1.083288
C16	H30	1.090316
C16	H29	1.090275
C16	H31	1.090842
C17	H34	1.088791
C17	H33	1.087931
C17	H32	1.090606
C18	H36	1.088569
C18	C19	1.509911
C18	H35	1.090358
C19	H37	1.090737
C19	H38	1.089610
C19	H39	1.090408

Solvation input


CPCM Dielectric	-0.02723938Eh
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	-1961.99390539	Eh
Nuclear Repulsion	2138.28457545	Eh
Electronic Energy	-4100.27848084	Eh
One Electron Energy	-6955.13842712	Eh
Two Electron Energy	2854.85994627	Eh
Potential Energy	-3918.36760199	Eh
Kinetic Energy	1956.37369660	Eh
Virial Ratio	2.00287277
Dispersion correction	-0.020314618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.02939	-7.00616	1.02322
y	-8.10800	6.63531	-1.47268
z	-5.15482	3.40531	-1.74952
μ [Debye]			6.36799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99390539	Eh
Final Single Point Energy	-1962.01422001
CPCM Dielectric	-0.02723938	Eh
Nuclear Repulsion	2138.28457545	Eh
Dispersion correction	-0.020314618	Eh

Report data

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