Mecarbam_CONF664_octanol

Title:	Mecarbam_CONF664_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382375
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_CONF664_octanol
S	0.209906	-1.388143	-0.538328
S	-1.784745	-1.936586	2.033140
P	-1.403725	-0.722892	0.591434
O	-0.911099	0.749559	0.968327
O	-2.606346	-0.409069	-0.420129
O	3.533246	1.034791	0.234373
O	-0.251978	2.087223	-1.918009
O	2.892315	-0.308491	-1.435342
N	1.626680	1.504036	-0.807463
C	0.184880	-0.221191	-1.938826
C	0.509471	1.211310	-1.576465
C	-1.619898	1.599026	1.897763
C	-3.632437	-1.366183	-0.745189
C	1.672039	2.787339	-0.107602
C	2.709410	0.644245	-0.717782
C	-2.683446	2.429750	1.223171
C	-3.139171	-2.486345	-1.628082
C	4.704472	0.239736	0.489847
C	4.388946	-0.970536	1.336394
H	-0.801127	-0.223926	-2.398468
H	0.883069	-0.622683	-2.671317
H	-0.851610	2.236637	2.332719
H	-2.039889	0.990840	2.702628
H	-4.399127	-0.783056	-1.253152
H	-4.064889	-1.756381	0.178242
H	0.759444	3.335414	-0.308694
H	2.510379	3.392563	-0.448617
H	1.750428	2.637322	0.966979
H	-3.062967	3.159999	1.939291
H	-3.528297	1.830539	0.885989
H	-2.281568	2.978456	0.370473
H	-2.670097	-2.108979	-2.537383
H	-3.992171	-3.098236	-1.924682
H	-2.432299	-3.137669	-1.113680
H	5.374240	0.915377	1.018834
H	5.184033	-0.037384	-0.449629
H	3.747003	-1.683532	0.819738
H	5.320746	-1.481790	1.582199
H	3.909784	-0.685782	2.273671

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	1.823129
S1	P3	2.079117
S2	P3	1.922692
P3	O5	1.602511
P3	O4	1.597761
O4	C12	1.444936
O5	C13	1.440345
O6	C18	1.438454
O6	C15	1.318268
O7	C11	1.209827
O8	C15	1.206670
N9	C11	1.387519
N9	C15	1.385492
N9	C14	1.462440
C10	H21	1.088672
C10	C11	1.512853
C10	H20	1.087882
C12	C16	1.508745
C12	H22	1.089037
C12	H23	1.092744
C13	H25	1.091785
C13	C17	1.509163
C13	H24	1.088980
C14	H26	1.083353
C14	H28	1.087830
C14	H27	1.088761
C16	H29	1.090930
C16	H31	1.090724
C16	H30	1.089274
C17	H34	1.090184
C17	H32	1.090534
C17	H33	1.090867
C18	H35	1.088534
C18	H36	1.090591
C18	C19	1.510284
C19	H38	1.090895
C19	H39	1.090490
C19	H37	1.089673

Solvation input


CPCM Dielectric	-0.02741195Eh
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	-1961.99442242	Eh
Nuclear Repulsion	2176.37512309	Eh
Electronic Energy	-4138.36954551	Eh
One Electron Energy	-7030.92991846	Eh
Two Electron Energy	2892.56037295	Eh
Potential Energy	-3918.34736266	Eh
Kinetic Energy	1956.35294024	Eh
Virial Ratio	2.00288367
Dispersion correction	-0.021942389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.28248	0.19604	0.47852
y	6.56973	-5.44992	1.11981
z	1.52482	-1.39954	0.12528
μ [Debye]			3.11165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99442242	Eh
Final Single Point Energy	-1962.01636481
CPCM Dielectric	-0.02741195	Eh
Nuclear Repulsion	2176.37512309	Eh
Dispersion correction	-0.021942389	Eh

Report data

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