Mecarbam_CONF603_octanol

Title:	Mecarbam_CONF603_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382382
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_CONF603_octanol
S	-0.034660	-1.354329	0.201935
S	-2.914752	-0.444134	1.830636
P	-1.925827	-0.474332	0.176836
O	-1.578590	0.947291	-0.465264
O	-2.604725	-1.252826	-1.046844
O	3.478846	0.693918	-1.305371
O	0.599930	1.846180	1.921784
O	2.907007	-0.919356	0.130757
N	1.986293	1.188311	0.266858
C	0.682276	-0.484195	1.629402
C	1.096190	0.932422	1.302302
C	-2.560840	2.000205	-0.576968
C	-3.469321	-2.392994	-0.870791
C	2.118966	2.568141	-0.203836
C	2.806760	0.211334	-0.278807
C	-1.857434	3.327218	-0.472167
C	-2.713743	-3.645637	-0.502139
C	4.486436	-0.135050	-1.912833
C	5.775798	-0.123976	-1.127053
H	1.509615	-1.093903	1.983946
H	-0.058658	-0.433434	2.426851
H	-3.309376	1.897915	0.211816
H	-3.064031	1.891440	-1.539092
H	-3.969421	-2.510177	-1.831376
H	-4.228988	-2.158160	-0.122776
H	3.132765	2.935539	-0.058263
H	1.447773	3.202188	0.361791
H	1.855121	2.642065	-1.256469
H	-2.588529	4.126481	-0.599796
H	-1.098354	3.445116	-1.246070
H	-1.390630	3.455472	0.504086
H	-1.934239	-3.876582	-1.228732
H	-3.411201	-4.484425	-0.485716
H	-2.261098	-3.578489	0.487594
H	4.633508	0.305639	-2.897418
H	4.106727	-1.147766	-2.052998
H	6.529923	-0.685154	-1.680390
H	6.151264	0.890856	-0.992695
H	5.671186	-0.589999	-0.147811

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	1.819009
S1	P3	2.086034
S2	P3	1.927158
P3	O5	1.601358
P3	O4	1.598086
O4	C12	1.444272
O5	C13	1.441702
O6	C15	1.318492
O6	C18	1.439248
O7	C11	1.210366
O8	C15	1.206753
N9	C11	1.389211
N9	C14	1.463928
N9	C15	1.387588
C10	H20	1.087168
C10	C11	1.511662
C10	H21	1.089718
C12	C16	1.505565
C12	H23	1.091198
C12	H22	1.092222
C13	C17	1.508614
C13	H24	1.089291
C13	H25	1.091681
C14	H26	1.088100
C14	H28	1.087711
C14	H27	1.082797
C16	H31	1.089690
C16	H30	1.090426
C16	H29	1.090693
C17	H34	1.090398
C17	H33	1.091001
C17	H32	1.090367
C18	H35	1.088689
C18	C19	1.509976
C18	H36	1.090605
C19	H37	1.090783
C19	H39	1.089512
C19	H38	1.090372

Solvation input


CPCM Dielectric	-0.02698973Eh
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	-1961.99497639	Eh
Nuclear Repulsion	2131.01183365	Eh
Electronic Energy	-4093.00681004	Eh
One Electron Energy	-6940.61662921	Eh
Two Electron Energy	2847.60981917	Eh
Potential Energy	-3918.35283683	Eh
Kinetic Energy	1956.35786045	Eh
Virial Ratio	2.00288143
Dispersion correction	-0.019949782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.95843	-7.81987	1.13856
y	4.65293	-4.43512	0.21781
z	-10.61517	8.36297	-2.25219
μ [Debye]			6.43839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99497639	Eh
Final Single Point Energy	-1962.01492617
CPCM Dielectric	-0.02698973	Eh
Nuclear Repulsion	2131.01183365	Eh
Dispersion correction	-0.019949782	Eh

Report data

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