Mecarbam_CONF1089_octanol

Title:	Mecarbam_CONF1089_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382440
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_CONF1089_octanol
S	0.051615	-1.053236	0.415296
S	-2.879555	-0.682904	2.136339
P	-1.977347	-0.521598	0.446324
O	-2.081032	0.962942	-0.130102
O	-2.488673	-1.432112	-0.764146
O	3.698316	0.861891	-1.107729
O	0.454687	2.375262	1.585374
O	2.911323	-0.607885	0.376740
N	2.055615	1.528625	0.236776
C	0.677108	0.039701	1.732310
C	1.057631	1.399575	1.197918
C	-1.557172	1.364387	-1.412835
C	-3.205394	-2.669629	-0.586999
C	2.228870	2.833315	-0.404593
C	2.895868	0.486811	-0.131068
C	-1.620709	2.867505	-1.498290
C	-2.286864	-3.816816	-0.248917
C	4.628172	-0.107589	-1.626478
C	3.973183	-1.062125	-2.595765
H	1.502906	-0.475483	2.215191
H	-0.103275	0.185992	2.479216
H	-2.155384	0.907089	-2.203172
H	-0.528492	1.011156	-1.521044
H	-3.707655	-2.838227	-1.538512
H	-3.972181	-2.540336	0.179110
H	3.242618	3.202843	-0.267938
H	1.550513	3.544345	0.049533
H	2.005762	2.774949	-1.468250
H	-2.645418	3.230401	-1.412974
H	-1.235148	3.184345	-2.467758
H	-1.018544	3.344357	-0.725398
H	-1.822056	-3.693698	0.729842
H	-1.502330	-3.937521	-0.996494
H	-2.868102	-4.739355	-0.223365
H	5.114079	-0.636093	-0.805510
H	5.383471	0.493289	-2.129925
H	3.220346	-1.689128	-2.119347
H	3.509047	-0.529300	-3.426119
H	4.737304	-1.720901	-3.010161

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	1.822163
S1	P3	2.097686
S2	P3	1.922537
P3	O4	1.595894
P3	O5	1.598664
O4	C12	1.442564
O5	C13	1.441013
O6	C15	1.318512
O6	C18	1.440008
O7	C11	1.210632
O8	C15	1.206842
N9	C15	1.388060
N9	C11	1.391553
N9	C14	1.464100
C10	H20	1.086522
C10	C11	1.509844
C10	H21	1.090077
C12	C16	1.506885
C12	H22	1.091610
C12	H23	1.093007
C13	C17	1.507990
C13	H24	1.089068
C13	H25	1.091605
C14	H26	1.087617
C14	H28	1.088370
C14	H27	1.082572
C16	H29	1.090413
C16	H30	1.090373
C16	H31	1.089657
C17	H34	1.090674
C17	H32	1.090492
C17	H33	1.090383
C18	H35	1.090601
C18	C19	1.509857
C18	H36	1.088572
C19	H39	1.090684
C19	H38	1.090327
C19	H37	1.089436

Solvation input


CPCM Dielectric	-0.03049848Eh
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	-1961.99519064	Eh
Nuclear Repulsion	2139.29846795	Eh
Electronic Energy	-4101.29365859	Eh
One Electron Energy	-6956.46541621	Eh
Two Electron Energy	2855.17175762	Eh
Potential Energy	-3918.33966194	Eh
Kinetic Energy	1956.34447130	Eh
Virial Ratio	2.00288841
Dispersion correction	-0.020622592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.67840	-7.50846	2.16995
y	-0.26756	-0.00989	-0.27745
z	-18.66230	15.63180	-3.03050
μ [Debye]			9.50020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99519064	Eh
Final Single Point Energy	-1962.01581324
CPCM Dielectric	-0.03049848	Eh
Nuclear Repulsion	2139.29846795	Eh
Dispersion correction	-0.020622592	Eh

Report data

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