Mecarbam_CONF741_octanol

Title:	Mecarbam_CONF741_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382368
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_CONF741_octanol
S	0.526156	-1.101752	0.333004
S	-2.317213	-0.318759	2.060764
P	-1.475994	-0.501003	0.336716
O	-1.433691	0.807990	-0.576992
O	-2.082304	-1.585055	-0.670578
O	3.338778	-0.096755	-0.064448
O	0.663231	2.366410	1.499793
O	3.403274	1.185839	-1.889936
N	2.066337	1.765712	-0.138068
C	1.192670	0.077387	1.547098
C	1.310937	1.478552	0.988271
C	-2.407966	1.867062	-0.457260
C	-2.552238	-2.871465	-0.209659
C	1.859813	3.100208	-0.700218
C	2.973978	0.936684	-0.791110
C	-3.752596	1.476692	-1.017059
C	-4.055690	-2.883188	-0.101965
C	4.264710	-1.043716	-0.633972
C	3.610685	-2.001988	-1.599530
H	2.137071	-0.326767	1.901864
H	0.516354	0.124921	2.400299
H	-1.978416	2.697347	-1.015288
H	-2.486874	2.169039	0.588590
H	-2.090467	-3.130329	0.746074
H	-2.203484	-3.591979	-0.948654
H	2.506742	3.237643	-1.557169
H	2.098255	3.864839	0.035581
H	0.827728	3.226662	-1.023532
H	-4.227072	0.687034	-0.433651
H	-3.676715	1.148142	-2.053731
H	-4.412425	2.344722	-0.988788
H	-4.408512	-2.195946	0.666403
H	-4.387068	-3.886558	0.168847
H	-4.526203	-2.621219	-1.050268
H	4.652568	-1.578518	0.231216
H	5.095257	-0.509962	-1.097233
H	2.810802	-2.570338	-1.125050
H	3.209448	-1.502266	-2.480434
H	4.364199	-2.714256	-1.938748

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	C10	1.818965
S1	P3	2.090339
S2	P3	1.926968
P3	O5	1.599194
P3	O4	1.596908
O4	C12	1.444016
O5	C13	1.445038
O6	C18	1.441681
O6	C15	1.314957
O7	C11	1.212217
O8	C15	1.205733
N9	C14	1.462718
N9	C11	1.386265
N9	C15	1.391964
C10	C11	1.513122
C10	H20	1.086781
C10	H21	1.089777
C12	H23	1.091430
C12	H22	1.088706
C12	C16	1.507910
C13	C17	1.507350
C13	H25	1.089442
C13	H24	1.092551
C14	H27	1.087619
C14	H26	1.082483
C14	H28	1.088909
C16	H30	1.090134
C16	H31	1.090711
C16	H29	1.090437
C17	H32	1.089575
C17	H33	1.090826
C17	H34	1.090545
C18	H36	1.090556
C18	H35	1.088576
C18	C19	1.509416
C19	H39	1.090953
C19	H38	1.089360
C19	H37	1.089938

Solvation input


CPCM Dielectric	-0.02859998Eh
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	-1961.99259385	Eh
Nuclear Repulsion	2157.96044551	Eh
Electronic Energy	-4119.95303935	Eh
One Electron Energy	-6993.88429780	Eh
Two Electron Energy	2873.93125845	Eh
Potential Energy	-3918.34642933	Eh
Kinetic Energy	1956.35383549	Eh
Virial Ratio	2.00288228
Dispersion correction	-0.020998218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.96347	5.58197	0.61850
y	-4.43522	3.05963	-1.37558
z	-9.53331	8.94792	-0.58539
μ [Debye]			4.11226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99259385	Eh
Final Single Point Energy	-1962.01359206
CPCM Dielectric	-0.02859998	Eh
Nuclear Repulsion	2157.96044551	Eh
Dispersion correction	-0.020998218	Eh

Report data

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