Mecarbam_CONF445_octanol

Title:	Mecarbam_CONF445_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382400
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_CONF445_octanol
S	-1.100720	-0.414733	-1.841983
S	-0.960575	-0.810992	1.540074
P	-2.052171	-0.354515	0.014676
O	-2.730188	1.086386	0.013586
O	-3.340922	-1.276514	-0.228860
O	4.160786	0.284218	0.824257
O	0.238976	1.871010	-0.633185
O	3.276475	-0.730909	-0.961410
N	2.181797	0.992473	0.097970
C	0.640846	-0.359130	-1.342796
C	0.994633	0.929198	-0.622988
C	-3.305534	1.646238	1.215425
C	-3.241181	-2.713150	-0.252860
C	2.361034	2.103877	1.033308
C	3.224751	0.097751	-0.085416
C	-2.402169	2.712955	1.778640
C	-4.578209	-3.293944	0.127466
C	5.370968	-0.488375	0.730851
C	6.341763	0.104935	-0.261721
H	1.195681	-0.438166	-2.279016
H	0.871671	-1.240124	-0.749365
H	-3.497047	0.866218	1.955577
H	-4.269157	2.058690	0.917671
H	-2.466842	-3.045191	0.443204
H	-2.947330	-3.025453	-1.257225
H	2.528342	1.731188	2.041120
H	1.463523	2.709714	1.042669
H	3.195387	2.736753	0.737224
H	-2.884323	3.171847	2.642692
H	-2.207737	3.498203	1.047980
H	-1.450810	2.295712	2.107378
H	-4.856479	-3.022354	1.146011
H	-4.522420	-4.381573	0.074457
H	-5.367855	-2.967881	-0.549865
H	5.137993	-1.527517	0.496545
H	5.783301	-0.458012	1.737827
H	6.575837	1.141369	-0.016929
H	7.272717	-0.462163	-0.226938
H	5.967432	0.063627	-1.284219

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	2.087120
S1	C10	1.812548
S2	P3	1.930490
P3	O4	1.592452
P3	O5	1.603206
O4	C12	1.445294
O5	C13	1.440294
O6	C15	1.318498
O6	C18	1.438807
O7	C11	1.207531
O8	C15	1.206946
N9	C15	1.386330
N9	C11	1.390375
N9	C14	1.463626
C10	H21	1.087010
C10	H20	1.091145
C10	C11	1.517589
C12	C16	1.507038
C12	H22	1.092215
C12	H23	1.089653
C13	H25	1.092076
C13	H24	1.092867
C13	C17	1.506524
C14	H28	1.088275
C14	H26	1.087462
C14	H27	1.082891
C16	H31	1.089607
C16	H29	1.090706
C16	H30	1.090084
C17	H33	1.090348
C17	H32	1.090243
C17	H34	1.090245
C18	H36	1.088550
C18	H35	1.090409
C18	C19	1.509854
C19	H37	1.090371
C19	H38	1.090635
C19	H39	1.089648

Solvation input


CPCM Dielectric	-0.02778304Eh
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	-1961.99526006	Eh
Nuclear Repulsion	2093.70460087	Eh
Electronic Energy	-4055.69986092	Eh
One Electron Energy	-6866.39316878	Eh
Two Electron Energy	2810.69330785	Eh
Potential Energy	-3918.35322264	Eh
Kinetic Energy	1956.35796259	Eh
Virial Ratio	2.00288153
Dispersion correction	-0.018877329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.26705	-6.03583	1.23123
y	0.53557	-0.91060	-0.37503
z	8.60897	-7.73417	0.87480
μ [Debye]			3.95561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99526006	Eh
Final Single Point Energy	-1962.01413739
CPCM Dielectric	-0.02778304	Eh
Nuclear Repulsion	2093.70460087	Eh
Dispersion correction	-0.018877329	Eh

Report data

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