Mecarbam_CONF1045_octanol

Title:	Mecarbam_CONF1045_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382448
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_CONF1045_octanol
S	-1.550499	0.258589	1.927970
S	-3.521692	-0.739205	-0.476569
P	-1.677646	-0.422401	-0.039622
O	-0.851853	0.598584	-0.948324
O	-0.653968	-1.641187	-0.180336
O	2.907452	0.390799	-1.069677
O	0.425822	2.640676	1.854920
O	2.465138	-0.754163	0.797034
N	1.839136	1.456172	0.563044
C	0.257413	0.321008	2.180194
C	0.853472	1.554685	1.531241
C	-1.400699	1.891503	-1.288078
C	-0.921362	-2.888400	0.490329
C	2.232592	2.686016	-0.129010
C	2.405350	0.255404	0.139885
C	-1.386187	2.061731	-2.784305
C	0.231696	-3.821953	0.233644
C	3.571176	-0.735870	-1.670778
C	2.594264	-1.621995	-2.402531
H	0.698001	-0.627744	1.910087
H	0.383282	0.437741	3.258993
H	-0.785278	2.644241	-0.795729
H	-2.417674	1.991785	-0.901885
H	-1.856169	-3.306624	0.110955
H	-1.042693	-2.709215	1.562035
H	1.958264	3.539744	0.478450
H	1.739528	2.774595	-1.096243
H	3.309598	2.709889	-0.270750
H	-0.378715	1.965346	-3.190536
H	-1.752135	3.058424	-3.033303
H	-2.032622	1.333807	-3.274993
H	0.039494	-4.766177	0.743866
H	1.169330	-3.419994	0.617049
H	0.346918	-4.035694	-0.829002
H	4.133446	-1.288323	-0.918463
H	4.284145	-0.292584	-2.363355
H	1.867036	-2.076476	-1.731045
H	2.057001	-1.070821	-3.173940
H	3.144007	-2.427683	-2.890308

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	1.826488
S1	P3	2.085985
S2	P3	1.921404
P3	O5	1.597860
P3	O4	1.596898
O4	C12	1.445097
O5	C13	1.441122
O6	C15	1.316616
O6	C18	1.439179
O7	C11	1.211210
O8	C15	1.206087
N9	C15	1.393379
N9	C11	1.385151
N9	C14	1.465013
C10	H21	1.092372
C10	C11	1.516043
C10	H20	1.080373
C12	H22	1.089846
C12	H23	1.092447
C12	C16	1.505949
C13	H24	1.092108
C13	H25	1.093335
C13	C17	1.505640
C14	H27	1.089265
C14	H28	1.086555
C14	H26	1.083104
C16	H29	1.090557
C16	H30	1.090557
C16	H31	1.090196
C17	H32	1.090333
C17	H34	1.090036
C17	H33	1.089829
C18	H36	1.088343
C18	H35	1.089647
C18	C19	1.508323
C19	H39	1.090540
C19	H38	1.089732
C19	H37	1.089177

Solvation input


CPCM Dielectric	-0.02879812Eh
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	-1961.99632583	Eh
Nuclear Repulsion	2202.60592063	Eh
Electronic Energy	-4164.60224646	Eh
One Electron Energy	-7082.67258307	Eh
Two Electron Energy	2918.07033661	Eh
Potential Energy	-3918.33751672	Eh
Kinetic Energy	1956.34119090	Eh
Virial Ratio	2.00289067
Dispersion correction	-0.023507522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.87219	-13.21402	2.65817
y	-4.93827	4.59709	-0.34119
z	-14.81431	13.71485	-1.09946
μ [Debye]			7.36293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99632583	Eh
Final Single Point Energy	-1962.01983335
CPCM Dielectric	-0.02879812	Eh
Nuclear Repulsion	2202.60592063	Eh
Dispersion correction	-0.023507522	Eh

Report data

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