Mecarbam_CONF1016_octanol

Title:	Mecarbam_CONF1016_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382454
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_CONF1016_octanol
S	-1.617267	0.696828	-2.026995
S	-3.012873	-1.970139	-0.635080
P	-1.556269	-0.723935	-0.504660
O	-0.063962	-1.273525	-0.614617
O	-1.467646	0.102483	0.870482
O	2.884357	0.046405	0.694559
O	-0.375305	2.953075	-0.275766
O	2.763943	0.688540	-1.441101
N	1.379184	1.600540	0.156525
C	0.075386	1.384539	-1.977624
C	0.353644	2.062001	-0.648718
C	0.335878	-2.564380	-0.106220
C	-2.638857	0.759967	1.390782
C	1.420395	2.032729	1.553828
C	2.380754	0.748097	-0.299405
C	0.323219	-2.635565	1.399710
C	-2.246957	1.570189	2.597253
C	3.993122	-0.824860	0.400617
C	4.412275	-1.485348	1.686896
H	0.080702	2.153103	-2.753360
H	0.768805	0.614149	-2.281844
H	1.341748	-2.708490	-0.497057
H	-0.306437	-3.332024	-0.542100
H	-3.379656	0.004180	1.655772
H	-3.073949	1.402188	0.621521
H	2.431361	2.319570	1.832541
H	1.071056	1.246795	2.220849
H	0.784249	2.901087	1.674581
H	-0.687236	-2.590805	1.806519
H	0.916998	-1.839197	1.847377
H	0.756734	-3.588748	1.705953
H	-1.788660	0.949655	3.366342
H	-3.144133	2.019394	3.024140
H	-1.562938	2.376678	2.340777
H	4.811316	-0.241505	-0.024417
H	3.684078	-1.567044	-0.336873
H	4.738354	-0.756189	2.427977
H	3.609676	-2.085812	2.114943
H	5.251481	-2.150636	1.483386

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	1.827692
S1	P3	2.083217
S2	P3	1.921387
P3	O4	1.594089
P3	O5	1.606809
O4	C12	1.443830
O5	C13	1.440393
O6	C15	1.316796
O6	C18	1.440439
O7	C11	1.210154
O8	C15	1.205757
N9	C11	1.383147
N9	C15	1.392003
N9	C14	1.463196
C10	C11	1.517357
C10	H20	1.092010
C10	H21	1.080222
C12	C16	1.507665
C12	H23	1.091713
C12	H22	1.088713
C13	C17	1.505197
C13	H25	1.092481
C13	H24	1.090971
C14	H26	1.087203
C14	H28	1.083194
C14	H27	1.088415
C16	H29	1.090191
C16	H30	1.089578
C16	H31	1.090999
C17	H32	1.089310
C17	H33	1.090386
C17	H34	1.088157
C18	H35	1.091054
C18	C19	1.505472
C18	H36	1.090980
C19	H38	1.089930
C19	H37	1.089588
C19	H39	1.090088

Solvation input


CPCM Dielectric	-0.02881183Eh
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	-1961.99454573	Eh
Nuclear Repulsion	2210.01941487	Eh
Electronic Energy	-4172.01396060	Eh
One Electron Energy	-7097.40916856	Eh
Two Electron Energy	2925.39520796	Eh
Potential Energy	-3918.35020533	Eh
Kinetic Energy	1956.35565960	Eh
Virial Ratio	2.00288234
Dispersion correction	-0.024374737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.88508	-14.29079	2.59430
y	-4.22882	3.62827	-0.60055
z	21.79566	-19.84218	1.95349
μ [Debye]			8.39454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99454573	Eh
Final Single Point Energy	-1962.01892047
CPCM Dielectric	-0.02881183	Eh
Nuclear Repulsion	2210.01941487	Eh
Dispersion correction	-0.024374737	Eh

Report data

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