Mecarbam_CONF67_octanol

Title:	Mecarbam_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382374
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_CONF67_octanol
S	-1.255652	0.434390	-1.627704
S	-0.511346	0.631005	1.671928
P	-1.854418	0.179749	0.370643
O	-3.236984	0.987140	0.385952
O	-2.380348	-1.311676	0.542188
O	4.243104	-0.247495	0.348464
O	0.329877	-1.942711	-1.009516
O	3.195148	0.863783	-1.285694
N	2.304479	-1.055097	-0.386476
C	0.548218	0.381395	-1.445844
C	1.040268	-0.966993	-0.953154
C	-3.280659	2.426628	0.343429
C	-3.402888	-1.881789	-0.303849
C	2.656491	-2.278934	0.335950
C	3.253665	-0.049996	-0.499657
C	-3.412706	3.009620	1.729200
C	-3.105326	-3.345854	-0.495832
C	5.295228	0.730665	0.409881
C	4.893117	1.941558	1.219310
H	0.856282	1.202602	-0.805241
H	0.936256	0.580563	-2.447005
H	-4.145722	2.674634	-0.270944
H	-2.396521	2.821415	-0.164417
H	-3.436232	-1.372944	-1.270578
H	-4.366527	-1.733101	0.185422
H	2.840279	-2.067498	1.387113
H	3.537078	-2.746417	-0.100026
H	1.833239	-2.979339	0.269831
H	-4.290939	2.620254	2.244709
H	-3.523073	4.091864	1.652069
H	-2.531759	2.804236	2.336213
H	-2.162702	-3.493924	-1.022017
H	-3.898570	-3.797264	-1.092254
H	-3.062010	-3.874377	0.456909
H	5.614978	1.005067	-0.596152
H	6.118772	0.204765	0.889500
H	4.089304	2.507640	0.749672
H	4.580248	1.661560	2.225605
H	5.753736	2.605003	1.312087

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	2.101607
S1	C10	1.813788
S2	P3	1.923751
P3	O5	1.590716
P3	O4	1.601126
O4	C12	1.440778
O5	C13	1.444436
O6	C15	1.318069
O6	C18	1.437892
O7	C11	1.208246
O8	C15	1.206760
N9	C15	1.387080
N9	C11	1.388206
N9	C14	1.464100
C10	H20	1.086120
C10	H21	1.092046
C10	C11	1.517566
C12	H22	1.089631
C12	H23	1.093373
C12	C16	1.509198
C13	H25	1.090914
C13	C17	1.506282
C13	H24	1.092978
C14	H28	1.082905
C14	H26	1.087854
C14	H27	1.088140
C16	H30	1.090588
C16	H31	1.089364
C16	H29	1.090252
C17	H32	1.089649
C17	H33	1.090287
C17	H34	1.090380
C18	C19	1.511003
C18	H35	1.090706
C18	H36	1.088499
C19	H39	1.090611
C19	H37	1.089552
C19	H38	1.090374

Solvation input


CPCM Dielectric	-0.02755563Eh
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	-1961.99520135	Eh
Nuclear Repulsion	2108.81200531	Eh
Electronic Energy	-4070.80720667	Eh
One Electron Energy	-6896.60546376	Eh
Two Electron Energy	2825.79825709	Eh
Potential Energy	-3918.34053597	Eh
Kinetic Energy	1956.34533462	Eh
Virial Ratio	2.00288797
Dispersion correction	-0.019053877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.47344	-2.83541	0.63803
y	2.27833	-1.73919	0.53913
z	5.15553	-5.45185	-0.29633
μ [Debye]			2.25283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99520135	Eh
Final Single Point Energy	-1962.01425523
CPCM Dielectric	-0.02755563	Eh
Nuclear Repulsion	2108.81200531	Eh
Dispersion correction	-0.019053877	Eh

Report data

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