Mecarbam_CONF304_octanol

Title:	Mecarbam_CONF304_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382417
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_CONF304_octanol
S	-1.300227	-0.045007	-1.584386
S	-0.530583	-1.177441	1.527378
P	-1.901181	-0.457407	0.386486
O	-2.548615	0.863267	0.991085
O	-3.210865	-1.345535	0.136239
O	4.238994	0.215706	0.375839
O	0.186536	2.043055	-0.167933
O	3.189394	-0.228348	-1.545524
N	2.225838	1.109073	0.058082
C	0.500622	0.033166	-1.397364
C	0.944964	1.155006	-0.475963
C	-3.603866	1.594061	0.328257
C	-3.125986	-2.692777	-0.364568
C	2.535577	1.971453	1.199424
C	3.226654	0.302684	-0.462197
C	-3.331762	3.070349	0.450676
C	-4.403706	-3.408700	-0.013334
C	5.385190	-0.552010	-0.035309
C	6.381662	-0.518195	1.093603
H	0.874073	0.202318	-2.408862
H	0.863515	-0.938320	-1.071536
H	-4.544758	1.321560	0.807653
H	-3.675211	1.312179	-0.725260
H	-2.264591	-3.197992	0.079486
H	-2.977311	-2.660026	-1.445788
H	2.757675	1.376424	2.082668
H	1.676576	2.594153	1.416863
H	3.378788	2.622564	0.978454
H	-4.157611	3.622959	0.001282
H	-2.417161	3.351846	-0.070521
H	-3.251568	3.381235	1.492672
H	-4.364660	-4.423994	-0.408546
H	-5.273647	-2.914968	-0.447318
H	-4.541014	-3.473943	1.066267
H	5.806942	-0.119798	-0.944755
H	5.077685	-1.576253	-0.253326
H	6.711850	0.497449	1.312882
H	5.974747	-0.958241	2.004402
H	7.258958	-1.098548	0.807507

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	2.101322
S1	C10	1.812221
S2	P3	1.923180
P3	O4	1.590249
P3	O5	1.602082
O4	C12	1.444630
O5	C13	1.439817
O6	C15	1.317081
O6	C18	1.439512
O7	C11	1.207778
O8	C15	1.207055
N9	C15	1.386574
N9	C11	1.388507
N9	C14	1.463659
C10	H20	1.091424
C10	H21	1.087033
C10	C11	1.518204
C12	C16	1.506139
C12	H22	1.090576
C12	H23	1.092907
C13	C17	1.506147
C13	H25	1.091885
C13	H24	1.092899
C14	H28	1.088016
C14	H26	1.087891
C14	H27	1.083013
C16	H31	1.090338
C16	H30	1.089671
C16	H29	1.090578
C17	H34	1.090252
C17	H33	1.090372
C17	H32	1.090201
C18	H36	1.091405
C18	C19	1.506168
C18	H35	1.091684
C19	H39	1.090096
C19	H38	1.090310
C19	H37	1.090248

Solvation input


CPCM Dielectric	-0.02866927Eh
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	-1961.99713978	Eh
Nuclear Repulsion	2083.47005545	Eh
Electronic Energy	-4045.46719523	Eh
One Electron Energy	-6845.82385091	Eh
Two Electron Energy	2800.35665568	Eh
Potential Energy	-3918.33932843	Eh
Kinetic Energy	1956.34218865	Eh
Virial Ratio	2.00289057
Dispersion correction	-0.018337813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.50402	-3.74620	0.75782
y	-0.39438	0.04364	-0.35074
z	2.80615	-3.40784	-0.60168
μ [Debye]			2.61611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99713978	Eh
Final Single Point Energy	-1962.01547759
CPCM Dielectric	-0.02866927	Eh
Nuclear Repulsion	2083.47005545	Eh
Dispersion correction	-0.018337813	Eh

Report data

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