Mecarbam_CONF447_octanol

Title:	Mecarbam_CONF447_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382399
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_CONF447_octanol
S	-1.090003	-0.421104	-1.865013
S	-0.939341	-0.787646	1.518126
P	-2.035931	-0.340885	-0.006412
O	-2.708745	1.102975	-0.021530
O	-3.328425	-1.261848	-0.234926
O	4.160726	0.304702	0.813268
O	0.246989	1.877184	-0.676736
O	3.291772	-0.705918	-0.982429
N	2.177644	0.999087	0.082902
C	0.652618	-0.357242	-1.371135
C	1.001019	0.934670	-0.653869
C	-3.312684	1.658905	1.169814
C	-3.238511	-2.698616	-0.224268
C	2.328523	2.093046	1.043350
C	3.228568	0.114780	-0.099903
C	-2.406327	2.691653	1.789568
C	-4.592808	-3.261059	0.120598
C	5.374874	-0.463711	0.719057
C	6.338526	0.122690	-0.284305
H	1.206623	-0.434641	-2.308154
H	0.888464	-1.236370	-0.776835
H	-3.556555	0.871283	1.886639
H	-4.251376	2.104151	0.840808
H	-2.492566	-3.019611	0.507001
H	-2.910519	-3.036719	-1.209717
H	2.497879	1.700894	2.043606
H	1.417680	2.678806	1.061194
H	3.150285	2.751281	0.767168
H	-2.917999	3.152204	2.635930
H	-2.155627	3.481537	1.080979
H	-1.483328	2.244578	2.158535
H	-4.540694	-4.350196	0.103551
H	-5.353929	-2.952643	-0.596619
H	-4.908618	-2.957083	1.118968
H	5.143480	-1.505697	0.496211
H	5.792161	-0.422276	1.723544
H	7.276695	-0.431738	-0.237345
H	5.966669	0.056592	-1.306368
H	6.559644	1.166577	-0.059699

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	2.087010
S1	C10	1.812380
S2	P3	1.930368
P3	O4	1.592997
P3	O5	1.603413
O4	C12	1.446755
O5	C13	1.439618
O6	C15	1.318662
O6	C18	1.439962
O7	C11	1.207235
O8	C15	1.206811
N9	C15	1.385589
N9	C11	1.389758
N9	C14	1.463547
C10	H21	1.087052
C10	H20	1.091291
C10	C11	1.518187
C12	C16	1.507364
C12	H22	1.092547
C12	H23	1.089785
C13	H25	1.092246
C13	H24	1.092807
C13	C17	1.506451
C14	H28	1.088505
C14	H26	1.087647
C14	H27	1.083083
C16	H31	1.089927
C16	H29	1.090983
C16	H30	1.090351
C17	H32	1.090516
C17	H34	1.090358
C17	H33	1.090333
C18	H36	1.088503
C18	H35	1.090384
C18	C19	1.509711
C19	H39	1.090432
C19	H37	1.090760
C19	H38	1.089614

Solvation input


CPCM Dielectric	-0.02778991Eh
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	-1961.99511076	Eh
Nuclear Repulsion	2095.12901768	Eh
Electronic Energy	-4057.12412844	Eh
One Electron Energy	-6869.24514571	Eh
Two Electron Energy	2812.12101726	Eh
Potential Energy	-3918.34998106	Eh
Kinetic Energy	1956.35487029	Eh
Virial Ratio	2.00288304
Dispersion correction	-0.018923013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.97357	-5.80410	1.16947
y	0.47061	-0.86347	-0.39286
z	8.84042	-7.91587	0.92455
μ [Debye]			3.91865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99511076	Eh
Final Single Point Energy	-1962.01403377
CPCM Dielectric	-0.02778991	Eh
Nuclear Repulsion	2095.12901768	Eh
Dispersion correction	-0.018923013	Eh

Report data

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