Mecarbam_CONF344_octanol

Title:	Mecarbam_CONF344_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382413
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_CONF344_octanol
S	0.145679	-1.295772	0.433439
S	-2.771338	-0.085308	1.760130
P	-1.695209	-0.337335	0.182258
O	-1.257361	0.989393	-0.595375
O	-2.328100	-1.221022	-0.989557
O	3.574003	0.757360	-1.136454
O	0.598923	2.031053	1.956791
O	3.153713	-0.690343	0.513684
N	2.034856	1.314872	0.368410
C	0.780620	-0.310291	1.824427
C	1.146317	1.098271	1.414889
C	-2.048298	2.195402	-0.570270
C	-3.264717	-2.290294	-0.748547
C	2.047483	2.634680	-0.262630
C	2.943548	0.355377	-0.050285
C	-3.348679	2.057441	-1.323858
C	-2.605243	-3.534776	-0.207349
C	4.605755	-0.087896	-1.676054
C	4.045135	-1.188265	-2.544202
H	1.618822	-0.862875	2.241428
H	0.012153	-0.242066	2.593918
H	-1.409396	2.948482	-1.029353
H	-2.223431	2.489778	0.466159
H	-3.719637	-2.482872	-1.718927
H	-4.049081	-1.939053	-0.074958
H	1.315528	3.266904	0.225020
H	1.786447	2.558885	-1.316169
H	3.021521	3.109768	-0.163531
H	-3.188484	1.722663	-2.348989
H	-3.839044	3.031014	-1.363157
H	-4.035302	1.366619	-0.832773
H	-1.803947	-3.885102	-0.858487
H	-3.352211	-4.327337	-0.143896
H	-2.202026	-3.385758	0.794786
H	5.224102	-0.485667	-0.870182
H	5.222620	0.589125	-2.264569
H	3.438417	-0.784778	-3.355346
H	4.873748	-1.738497	-2.991954
H	3.443303	-1.899004	-1.978810

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	1.819113
S1	P3	2.090589
S2	P3	1.926461
P3	O5	1.598313
P3	O4	1.598947
O4	C12	1.442453
O5	C13	1.441763
O6	C15	1.318646
O6	C18	1.438797
O7	C11	1.209703
O8	C15	1.206549
N9	C15	1.386239
N9	C11	1.389797
N9	C14	1.462964
C10	H20	1.087116
C10	C11	1.511788
C10	H21	1.089639
C12	H23	1.091565
C12	H22	1.089074
C12	C16	1.509278
C13	C17	1.508820
C13	H24	1.088887
C13	H25	1.091934
C14	H28	1.088246
C14	H27	1.088039
C14	H26	1.083175
C16	H31	1.090803
C16	H29	1.090244
C16	H30	1.090801
C17	H34	1.090443
C17	H33	1.090936
C17	H32	1.090314
C18	H35	1.090873
C18	C19	1.509565
C18	H36	1.088683
C19	H38	1.090796
C19	H37	1.090350
C19	H39	1.089504

Solvation input


CPCM Dielectric	-0.02652334Eh
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	-1961.99426191	Eh
Nuclear Repulsion	2155.57347667	Eh
Electronic Energy	-4117.56773858	Eh
One Electron Energy	-6989.63795984	Eh
Two Electron Energy	2872.07022126	Eh
Potential Energy	-3918.35894474	Eh
Kinetic Energy	1956.36468283	Eh
Virial Ratio	2.00287757
Dispersion correction	-0.020594208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.59415	-0.68990	0.90425
y	-0.71914	0.74034	0.02121
z	-14.95573	12.69433	-2.26140
μ [Debye]			6.19075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99426191	Eh
Final Single Point Energy	-1962.01485611
CPCM Dielectric	-0.02652334	Eh
Nuclear Repulsion	2155.57347667	Eh
Dispersion correction	-0.020594208	Eh

Report data

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