Mecarbam_CONF65_octanol

Title:	Mecarbam_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382380
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_CONF65_octanol
S	-1.295346	0.117681	-1.517787
S	-0.578883	-1.180398	1.550745
P	-1.907357	-0.342558	0.435849
O	-2.506397	0.973124	1.098084
O	-3.243252	-1.185272	0.164906
O	4.335036	0.160407	0.317231
O	0.281428	2.036106	0.010510
O	3.156658	-0.324064	-1.515415
N	2.302728	1.047706	0.123666
C	0.507350	0.092917	-1.336769
C	1.008335	1.148389	-0.368746
C	-3.122669	2.074407	0.398613
C	-3.198263	-2.538047	-0.322157
C	2.672164	1.878583	1.271625
C	3.266293	0.231239	-0.449434
C	-4.457137	1.736960	-0.219744
C	-4.491716	-3.215720	0.048542
C	5.445841	-0.621465	-0.158944
C	6.551665	-0.501990	0.856478
H	0.888156	0.285063	-2.340989
H	0.818970	-0.908901	-1.053533
H	-2.429809	2.456619	-0.352185
H	-3.240277	2.842227	1.161691
H	-2.346759	-3.062183	0.118818
H	-3.058944	-2.518984	-1.405094
H	2.962755	1.257817	2.115785
H	1.817745	2.474474	1.567700
H	3.486992	2.553814	1.018941
H	-5.145290	1.308148	0.508331
H	-4.370695	1.054005	-1.064805
H	-4.902902	2.659224	-0.594990
H	-4.484437	-4.235987	-0.335453
H	-5.352590	-2.703087	-0.381628
H	-4.619662	-3.265104	1.130167
H	5.766467	-0.247224	-1.132739
H	5.132712	-1.660207	-0.277365
H	6.886661	0.529253	0.969307
H	6.247495	-0.880041	1.832619
H	7.403619	-1.093549	0.521328

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	2.098350
S1	C10	1.811931
S2	P3	1.926087
P3	O4	1.590102
P3	O5	1.602558
O4	C12	1.442870
O5	C13	1.438490
O6	C15	1.317196
O6	C18	1.439428
O7	C11	1.208416
O8	C15	1.206937
N9	C15	1.386910
N9	C11	1.388546
N9	C14	1.464462
C10	H21	1.086724
C10	C11	1.517259
C10	H20	1.091050
C12	C16	1.508987
C12	H23	1.088883
C12	H22	1.090797
C13	C17	1.506545
C13	H25	1.092028
C13	H24	1.092811
C14	H26	1.087382
C14	H27	1.082949
C14	H28	1.087994
C16	H29	1.089737
C16	H31	1.090911
C16	H30	1.089967
C17	H34	1.090285
C17	H33	1.090387
C17	H32	1.090160
C18	H36	1.091356
C18	C19	1.506055
C18	H35	1.091391
C19	H39	1.089997
C19	H38	1.090089
C19	H37	1.090144

Solvation input


CPCM Dielectric	-0.02761976Eh
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	-1961.99557725	Eh
Nuclear Repulsion	2087.65935834	Eh
Electronic Energy	-4049.65493559	Eh
One Electron Energy	-6854.13369327	Eh
Two Electron Energy	2804.47875768	Eh
Potential Energy	-3918.34687341	Eh
Kinetic Energy	1956.35129615	Eh
Virial Ratio	2.00288511
Dispersion correction	-0.018643431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.32518	-2.28887	1.03630
y	-2.41881	2.36416	-0.05465
z	0.61622	-1.42216	-0.80594
μ [Debye]			3.33978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99557725	Eh
Final Single Point Energy	-1962.01422068
CPCM Dielectric	-0.02761976	Eh
Nuclear Repulsion	2087.65935834	Eh
Dispersion correction	-0.018643431	Eh

Report data

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