Mecarbam_CONF295_octanol

Title:	Mecarbam_CONF295_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382419
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_CONF295_octanol
S	-1.181218	-0.374180	-1.681884
S	-0.893423	-0.776763	1.674717
P	-2.091212	-0.400959	0.210307
O	-2.967260	0.924243	0.293584
O	-3.304610	-1.420847	-0.022075
O	4.231163	0.340369	0.690752
O	0.210952	1.887246	-0.510546
O	3.219719	-0.724032	-0.995676
N	2.194614	1.016881	0.103213
C	0.575176	-0.339710	-1.249327
C	0.967953	0.946422	-0.545598
C	-2.690147	2.045129	1.157100
C	-3.050410	-2.828475	-0.200806
C	2.423098	2.132780	1.022987
C	3.228793	0.125289	-0.138243
C	-2.933979	3.322086	0.395378
C	-4.358268	-3.567886	-0.095186
C	5.437558	-0.426615	0.515821
C	6.309772	0.139559	-0.578651
H	1.095431	-0.423864	-2.205103
H	0.823830	-1.221367	-0.663832
H	-1.666208	1.998990	1.530292
H	-3.358292	1.966285	2.016486
H	-2.349470	-3.174553	0.562809
H	-2.590400	-2.989062	-1.178400
H	2.673296	1.763639	2.015554
H	1.516499	2.720588	1.100747
H	3.220868	2.782317	0.665373
H	-2.767123	4.169651	1.061172
H	-3.959634	3.385070	0.029575
H	-2.254981	3.422637	-0.451541
H	-5.069963	-3.242348	-0.854216
H	-4.812322	-3.444614	0.888196
H	-4.173843	-4.632049	-0.246423
H	5.194657	-1.474847	0.339544
H	5.936694	-0.357772	1.480651
H	5.850450	0.054592	-1.563081
H	6.549155	1.187195	-0.393903
H	7.248592	-0.415216	-0.603638

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	2.099808
S1	C10	1.809202
S2	P3	1.928840
P3	O4	1.590772
P3	O5	1.602032
O4	C12	1.441817
O5	C13	1.441520
O6	C15	1.318422
O6	C18	1.440227
O7	C11	1.208068
O8	C15	1.206905
N9	C15	1.386637
N9	C11	1.389467
N9	C14	1.464042
C10	H21	1.087176
C10	H20	1.091446
C10	C11	1.517776
C12	C16	1.506749
C12	H22	1.090803
C12	H23	1.091411
C13	C17	1.506113
C13	H25	1.092285
C13	H24	1.092792
C14	H28	1.089139
C14	H26	1.088142
C14	H27	1.083276
C16	H29	1.090637
C16	H31	1.090147
C16	H30	1.090755
C17	H33	1.090138
C17	H32	1.090235
C17	H34	1.090563
C18	H36	1.088473
C18	H35	1.090351
C18	C19	1.509695
C19	H38	1.090402
C19	H39	1.090772
C19	H37	1.089632

Solvation input


CPCM Dielectric	-0.02536533Eh
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	-1961.99499735	Eh
Nuclear Repulsion	2086.85202847	Eh
Electronic Energy	-4048.84702582	Eh
One Electron Energy	-6852.44176922	Eh
Two Electron Energy	2803.59474340	Eh
Potential Energy	-3918.33436054	Eh
Kinetic Energy	1956.33936320	Eh
Virial Ratio	2.00289093
Dispersion correction	-0.018660537	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.63797	-6.78342	1.85455
y	2.26520	-2.29761	-0.03241
z	2.79142	-2.34448	0.44694
μ [Debye]			4.84955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99499735	Eh
Final Single Point Energy	-1962.01365788
CPCM Dielectric	-0.02536533	Eh
Nuclear Repulsion	2086.85202847	Eh
Dispersion correction	-0.018660537	Eh

Report data

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