Mecarbam_CONF1020_octanol

Title:	Mecarbam_CONF1020_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382452
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_CONF1020_octanol
S	0.216029	-1.189592	0.722530
S	-2.838348	-0.236746	1.945988
P	-1.741448	-0.550812	0.392790
O	-1.505792	0.701289	-0.568749
O	-2.252051	-1.670045	-0.628119
O	3.661008	0.752019	-1.146169
O	0.440777	2.403024	1.480167
O	3.102108	-0.491279	0.623564
N	1.975745	1.455643	0.124068
C	0.763532	0.108075	1.875197
C	1.057289	1.410131	1.166778
C	-2.598019	1.538955	-1.007302
C	-2.799762	-2.931364	-0.191260
C	1.980779	2.641726	-0.732683
C	2.934249	0.473658	-0.081068
C	-2.065726	2.923111	-1.268442
C	-4.090342	-3.191242	-0.922814
C	4.727518	-0.150230	-1.492824
C	4.230288	-1.362804	-2.242230
H	1.623195	-0.285935	2.410905
H	-0.024336	0.298401	2.603803
H	-3.379372	1.563105	-0.244347
H	-3.020463	1.098843	-1.912175
H	-2.966504	-2.919588	0.888250
H	-2.057991	-3.701349	-0.408123
H	1.870986	2.357422	-1.776311
H	2.897048	3.216140	-0.607913
H	1.145813	3.277109	-0.465129
H	-1.694299	3.387329	-0.355150
H	-2.872078	3.546223	-1.656240
H	-1.266918	2.913673	-2.010849
H	-4.476414	-4.168420	-0.631174
H	-3.946312	-3.199941	-2.003717
H	-4.845042	-2.444253	-0.675343
H	5.285670	-0.429728	-0.598518
H	5.384456	0.447160	-2.122460
H	3.598263	-2.002348	-1.627347
H	3.674349	-1.078023	-3.135954
H	5.088949	-1.954757	-2.561486

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	1.819984
S1	P3	2.085302
S2	P3	1.927239
P3	O5	1.598641
P3	O4	1.596198
O4	C12	1.444636
O5	C13	1.442830
O6	C15	1.319130
O6	C18	1.439328
O7	C11	1.210015
O8	C15	1.206560
N9	C15	1.387482
N9	C11	1.390279
N9	C14	1.463161
C10	H20	1.086852
C10	C11	1.511126
C10	H21	1.089875
C12	H22	1.092335
C12	C16	1.505795
C12	H23	1.091308
C13	H25	1.090931
C13	H24	1.092375
C13	C17	1.506089
C14	H28	1.082804
C14	H27	1.088608
C14	H26	1.087218
C16	H31	1.090574
C16	H30	1.090348
C16	H29	1.089752
C17	H33	1.090491
C17	H34	1.090324
C17	H32	1.090405
C18	H36	1.088524
C18	H35	1.090613
C18	C19	1.509696
C19	H39	1.090702
C19	H38	1.090372
C19	H37	1.089290

Solvation input


CPCM Dielectric	-0.02718904Eh
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	-1961.99552876	Eh
Nuclear Repulsion	2127.27342735	Eh
Electronic Energy	-4089.26895611	Eh
One Electron Energy	-6933.02899342	Eh
Two Electron Energy	2843.76003731	Eh
Potential Energy	-3918.35559494	Eh
Kinetic Energy	1956.36006618	Eh
Virial Ratio	2.00288059
Dispersion correction	-0.019661783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.00822	-0.82408	1.18414
y	0.37431	-0.75733	-0.38301
z	-17.35121	14.99448	-2.35673
μ [Debye]			6.77430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99552876	Eh
Final Single Point Energy	-1962.01519054
CPCM Dielectric	-0.02718904	Eh
Nuclear Repulsion	2127.27342735	Eh
Dispersion correction	-0.019661783	Eh

Report data

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