Mecarbam_CONF265_octanol

Title:	Mecarbam_CONF265_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382423
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_CONF265_octanol
S	-1.130206	0.614514	-1.812166
S	-0.858299	0.194248	1.566914
P	-2.047007	0.363803	0.056703
O	-3.047851	1.605963	0.051437
O	-3.088424	-0.831718	-0.161106
O	4.344107	-0.295497	0.419951
O	0.482094	-1.738418	-1.271040
O	3.185236	1.203921	-0.759214
N	2.337372	-0.893888	-0.324761
C	0.618768	0.633374	-1.339753
C	1.125856	-0.755303	-0.993285
C	-3.626957	2.150269	1.254458
C	-2.695312	-2.214777	-0.162752
C	2.660034	-2.217016	0.212674
C	3.288819	0.111571	-0.256021
C	-4.676482	1.256558	1.865357
C	-3.861266	-3.037498	0.320680
C	5.440460	0.620923	0.583075
C	6.523853	-0.107900	1.335469
H	0.776870	1.351186	-0.540422
H	1.139329	1.012336	-2.221443
H	-4.061353	3.097575	0.941137
H	-2.831694	2.367947	1.969558
H	-1.829531	-2.360122	0.486735
H	-2.409827	-2.491613	-1.178579
H	3.409040	-2.722863	-0.394947
H	1.763264	-2.824302	0.226162
H	3.020277	-2.131663	1.233610
H	-5.453772	0.998840	1.146968
H	-5.149346	1.790034	2.690825
H	-4.253770	0.337967	2.270615
H	-4.125279	-2.787881	1.348453
H	-3.591373	-4.093024	0.290393
H	-4.741207	-2.900004	-0.308375
H	5.100740	1.499128	1.135288
H	5.796040	0.947556	-0.395729
H	6.888850	-0.971914	0.779799
H	7.365051	0.567452	1.490852
H	6.181234	-0.442423	2.315036

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	2.096676
S1	C10	1.811750
S2	P3	1.929381
P3	O4	1.595205
P3	O5	1.600394
O4	C12	1.441836
O5	C13	1.437843
O6	C18	1.438202
O6	C15	1.317678
O7	C11	1.207515
O8	C15	1.207129
N9	C14	1.464109
N9	C11	1.390648
N9	C15	1.385974
C10	H21	1.091775
C10	H20	1.085901
C10	C11	1.518421
C12	H23	1.091419
C12	C16	1.507786
C12	H22	1.088236
C13	H25	1.090892
C13	H24	1.092033
C13	C17	1.506660
C14	H27	1.083132
C14	H26	1.089080
C14	H28	1.085988
C16	H31	1.089371
C16	H29	1.089349
C16	H30	1.090685
C17	H33	1.089906
C17	H32	1.090105
C17	H34	1.090372
C18	C19	1.506990
C18	H36	1.091414
C18	H35	1.091601
C19	H38	1.089889
C19	H39	1.090342
C19	H37	1.090189

Solvation input


CPCM Dielectric	-0.02571189Eh
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	-1961.99556114	Eh
Nuclear Repulsion	2078.19718639	Eh
Electronic Energy	-4040.19274753	Eh
One Electron Energy	-6835.14813122	Eh
Two Electron Energy	2794.95538370	Eh
Potential Energy	-3918.36037493	Eh
Kinetic Energy	1956.36481379	Eh
Virial Ratio	2.00287817
Dispersion correction	-0.018699137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.94051	-3.69052	1.24998
y	-7.94210	7.55193	-0.39017
z	11.90004	-10.93569	0.96436
μ [Debye]			4.13359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99556114	Eh
Final Single Point Energy	-1962.01426027
CPCM Dielectric	-0.02571189	Eh
Nuclear Repulsion	2078.19718639	Eh
Dispersion correction	-0.018699137	Eh

Report data

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