Mecarbam_CONF68_octanol

Title:	Mecarbam_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382373
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_CONF68_octanol
S	-1.230550	0.506719	-1.600964
S	-0.588935	0.692971	1.724455
P	-1.876702	0.216887	0.376437
O	-3.272774	1.001296	0.348497
O	-2.374290	-1.287163	0.525866
O	4.296111	-0.270664	0.315003
O	0.315054	-1.879094	-0.952076
O	3.222502	0.883251	-1.272424
N	2.324382	-1.035263	-0.379749
C	0.568592	0.440465	-1.390429
C	1.047608	-0.919215	-0.913907
C	-3.318057	2.443696	0.351431
C	-3.365311	-1.871417	-0.346415
C	2.665700	-2.266820	0.334317
C	3.287150	-0.043883	-0.502760
C	-3.679322	2.961284	1.720349
C	-3.121969	-3.355482	-0.423161
C	5.383641	0.671991	0.333660
C	5.061629	1.891192	1.164352
H	0.873451	1.245201	-0.726669
H	0.973024	0.658688	-2.380436
H	-4.069862	2.720863	-0.387074
H	-2.363973	2.859575	0.017533
H	-3.307773	-1.428644	-1.344103
H	-4.353069	-1.653862	0.062354
H	1.860974	-2.981371	0.213439
H	2.796656	-2.074607	1.397576
H	3.573532	-2.709286	-0.069258
H	-4.635544	2.562644	2.060012
H	-3.766191	4.047919	1.680893
H	-2.915533	2.711782	2.456459
H	-3.168694	-3.822490	0.561076
H	-2.154797	-3.579920	-0.872462
H	-3.894829	-3.809901	-1.043781
H	5.666002	0.940360	-0.685088
H	6.209461	0.115076	0.772742
H	5.951117	2.519485	1.225877
H	4.262732	2.491596	0.730607
H	4.779793	1.616193	2.181060

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	2.100388
S1	C10	1.812630
S2	P3	1.924098
P3	O5	1.591254
P3	O4	1.601591
O4	C12	1.443114
O5	C13	1.443728
O6	C15	1.318396
O6	C18	1.439329
O7	C11	1.208081
O8	C15	1.206706
N9	C15	1.387403
N9	C11	1.388864
N9	C14	1.463940
C10	H20	1.086792
C10	H21	1.091467
C10	C11	1.518308
C12	H22	1.089689
C12	H23	1.093032
C12	C16	1.507430
C13	H25	1.090912
C13	C17	1.505840
C13	H24	1.093042
C14	H26	1.082949
C14	H27	1.088400
C14	H28	1.087570
C16	H30	1.090816
C16	H31	1.089717
C16	H29	1.090250
C17	H33	1.089801
C17	H34	1.090403
C17	H32	1.090414
C18	C19	1.510030
C18	H35	1.090687
C18	H36	1.088543
C19	H37	1.090746
C19	H38	1.089429
C19	H39	1.090299

Solvation input


CPCM Dielectric	-0.02757944Eh
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	-1961.99591810	Eh
Nuclear Repulsion	2101.28134214	Eh
Electronic Energy	-4063.27726024	Eh
One Electron Energy	-6881.55144277	Eh
Two Electron Energy	2818.27418252	Eh
Potential Energy	-3918.33514216	Eh
Kinetic Energy	1956.33922405	Eh
Virial Ratio	2.00289147
Dispersion correction	-0.018855800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.52310	-2.78040	0.74270
y	1.60298	-1.16220	0.44078
z	4.93785	-5.31334	-0.37549
μ [Debye]			2.39373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.9959181	Eh
Final Single Point Energy	-1962.0147739
CPCM Dielectric	-0.02757944	Eh
Nuclear Repulsion	2101.28134214	Eh
Dispersion correction	-0.018855800	Eh

Report data

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