Mecarbam_CONF144_octanol

Title:	Mecarbam_CONF144_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382436
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_CONF144_octanol
S	-1.256850	-0.081025	-1.631444
S	-0.277234	-1.051354	1.477692
P	-1.740890	-0.453787	0.379822
O	-2.428258	0.851749	0.972180
O	-3.004346	-1.425575	0.225107
O	4.153579	0.494417	0.495853
O	0.133376	2.213418	-0.452256
O	3.234112	-0.122952	-1.449156
N	2.168075	1.340082	-0.035586
C	0.540124	0.120540	-1.497222
C	0.920122	1.316518	-0.641605
C	-3.544081	1.514644	0.338035
C	-2.846479	-2.781185	-0.239520
C	2.385910	2.280597	1.064291
C	3.200383	0.496788	-0.413959
C	-3.379836	3.003757	0.493161
C	-4.068890	-3.567299	0.154602
C	5.313325	-0.327677	0.271606
C	5.068347	-1.761796	0.674470
H	0.884381	0.272334	-2.522803
H	0.965662	-0.812650	-1.141864
H	-4.457475	1.163558	0.819618
H	-3.603048	1.251890	-0.721171
H	-1.947421	-3.218099	0.202095
H	-2.718458	-2.771717	-1.323848
H	1.511361	2.910555	1.170078
H	3.242285	2.921398	0.865147
H	2.538897	1.748777	2.001313
H	-2.494447	3.365134	-0.029076
H	-3.312848	3.296399	1.541287
H	-4.249307	3.502654	0.063783
H	-3.962643	-4.590879	-0.205973
H	-4.975862	-3.151601	-0.285025
H	-4.188728	-3.604858	1.237530
H	6.083509	0.121167	0.896431
H	5.636700	-0.248186	-0.766940
H	4.316671	-2.245564	0.051219
H	5.998060	-2.322004	0.566993
H	4.756569	-1.833840	1.716921

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	2.102008
S1	C10	1.813218
S2	P3	1.924758
P3	O4	1.589902
P3	O5	1.601446
O4	C12	1.444517
O5	C13	1.441693
O6	C15	1.317705
O6	C18	1.439144
O7	C11	1.207995
O8	C15	1.207000
N9	C15	1.385630
N9	C11	1.387516
N9	C14	1.463472
C10	H21	1.085452
C10	C11	1.518829
C10	H20	1.092415
C12	C16	1.506153
C12	H22	1.090629
C12	H23	1.092902
C13	C17	1.505854
C13	H25	1.091900
C13	H24	1.092805
C14	H28	1.088231
C14	H26	1.082993
C14	H27	1.087962
C16	H30	1.090273
C16	H29	1.089605
C16	H31	1.090524
C17	H34	1.090186
C17	H33	1.090264
C17	H32	1.090421
C18	H35	1.088600
C18	C19	1.509639
C18	H36	1.090627
C19	H37	1.089720
C19	H39	1.090459
C19	H38	1.090757

Solvation input


CPCM Dielectric	-0.02760355Eh
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	-1961.99583917	Eh
Nuclear Repulsion	2107.19495723	Eh
Electronic Energy	-4069.19079640	Eh
One Electron Energy	-6893.30285655	Eh
Two Electron Energy	2824.11206015	Eh
Potential Energy	-3918.34427086	Eh
Kinetic Energy	1956.34843169	Eh
Virial Ratio	2.00288671
Dispersion correction	-0.018972805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.45829	-0.91155	0.54674
y	-3.49945	3.03698	-0.46247
z	3.01915	-3.42148	-0.40233
μ [Debye]			2.08781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99583917	Eh
Final Single Point Energy	-1962.01481198
CPCM Dielectric	-0.02760355	Eh
Nuclear Repulsion	2107.19495723	Eh
Dispersion correction	-0.018972805	Eh

Report data

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