Mecarbam_CONF841_octanol

Title:	Mecarbam_CONF841_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382360
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_CONF841_octanol
S	-0.002540	-1.338274	0.604621
S	-3.085350	-0.087356	1.488707
P	-1.819827	-0.459200	0.083060
O	-1.308989	0.797458	-0.763666
O	-2.303309	-1.466716	-1.061295
O	3.554231	0.437397	-0.994984
O	0.474129	2.176010	1.744628
O	2.942547	-0.809643	0.751757
N	1.929295	1.211192	0.314143
C	0.533293	-0.170447	1.891087
C	0.988454	1.160302	1.335231
C	-2.241079	1.776270	-1.281482
C	-3.294289	-2.492969	-0.865920
C	2.033946	2.445382	-0.463782
C	2.823629	0.180236	0.071677
C	-2.252195	3.021223	-0.433624
C	-2.725113	-3.714594	-0.189614
C	4.570388	-0.518175	-1.349880
C	5.276763	0.002166	-2.574276
H	1.313015	-0.671840	2.460280
H	-0.296569	0.025426	2.569960
H	-3.242449	1.349034	-1.360860
H	-1.898510	1.993904	-2.292096
H	-3.646981	-2.732005	-1.868481
H	-4.135766	-2.085622	-0.302279
H	1.952326	2.231945	-1.526357
H	2.973233	2.960281	-0.268954
H	1.221946	3.108477	-0.190870
H	-1.263783	3.472992	-0.367738
H	-2.614503	2.819467	0.572202
H	-2.919627	3.752792	-0.890680
H	-2.427962	-3.512543	0.839981
H	-1.865270	-4.110007	-0.731071
H	-3.488922	-4.492964	-0.164375
H	4.107011	-1.486455	-1.547221
H	5.266554	-0.635219	-0.517405
H	4.595928	0.113712	-3.418397
H	5.761225	0.960531	-2.386095
H	6.049938	-0.709871	-2.863407

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	1.818222
S1	P3	2.085025
S2	P3	1.927605
P3	O5	1.599497
P3	O4	1.599090
O4	C12	1.447411
O5	C13	1.439933
O6	C15	1.318210
O6	C18	1.439321
O7	C11	1.209876
O8	C15	1.206860
N9	C15	1.386179
N9	C11	1.389386
N9	C14	1.462650
C10	H20	1.087815
C10	C11	1.512296
C10	H21	1.089911
C12	H23	1.089063
C12	H22	1.091592
C12	C16	1.506285
C13	H25	1.091653
C13	H24	1.089339
C13	C17	1.507886
C14	H27	1.088733
C14	H26	1.086868
C14	H28	1.083291
C16	H29	1.088758
C16	H30	1.087961
C16	H31	1.090669
C17	H32	1.090500
C17	H34	1.090826
C17	H33	1.090347
C18	H36	1.091495
C18	C19	1.506276
C18	H35	1.091434
C19	H39	1.090134
C19	H37	1.090192
C19	H38	1.090220

Solvation input


CPCM Dielectric	-0.02782680Eh
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	-1961.99483292	Eh
Nuclear Repulsion	2139.02073198	Eh
Electronic Energy	-4101.01556490	Eh
One Electron Energy	-6956.50612156	Eh
Two Electron Energy	2855.49055666	Eh
Potential Energy	-3918.36007168	Eh
Kinetic Energy	1956.36523875	Eh
Virial Ratio	2.00287758
Dispersion correction	-0.020265503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.90700	-5.79660	1.11040
y	2.79846	-3.03143	-0.23297
z	-13.95437	11.57204	-2.38233
μ [Debye]			6.70705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99483292	Eh
Final Single Point Energy	-1962.01509843
CPCM Dielectric	-0.0278268	Eh
Nuclear Repulsion	2139.02073198	Eh
Dispersion correction	-0.020265503	Eh

Report data

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