Mecarbam_CONF436_octanol

Title:	Mecarbam_CONF436_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382403
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_CONF436_octanol
S	-1.133517	-0.336151	-1.866222
S	-0.749029	-0.919945	1.469864
P	-1.960017	-0.429710	0.047814
O	-2.710048	0.968564	0.182458
O	-3.214198	-1.402691	-0.178096
O	4.147632	0.625567	0.606050
O	0.097733	2.026002	-0.686079
O	3.311174	-0.316588	-1.242130
N	2.135898	1.281273	-0.079189
C	0.626275	-0.150964	-1.473769
C	0.922634	1.145399	-0.740661
C	-3.178271	1.461180	1.459233
C	-3.040883	-2.825293	-0.321118
C	2.284648	2.381772	0.873517
C	3.219700	0.447741	-0.312750
C	-2.251679	2.523917	1.991176
C	-4.312384	-3.511434	0.105699
C	5.358568	-0.146850	0.513165
C	5.185106	-1.542452	1.061901
H	1.126985	-0.162709	-2.443134
H	0.961485	-1.024879	-0.920718
H	-3.285939	0.642841	2.174081
H	-4.172608	1.864373	1.269449
H	-2.200106	-3.162381	0.290267
H	-2.806649	-3.044368	-1.364980
H	3.134488	3.009289	0.614032
H	2.409610	2.001604	1.885429
H	1.393719	2.996856	0.848213
H	-2.668446	2.929711	2.914087
H	-2.140712	3.347848	1.286014
H	-1.265737	2.119554	2.218666
H	-4.528996	-3.331239	1.158912
H	-4.200318	-4.587091	-0.033755
H	-5.166880	-3.186214	-0.488332
H	6.075993	0.413426	1.110205
H	5.717655	-0.158681	-0.516729
H	6.154285	-2.042812	1.060192
H	4.824629	-1.523086	2.090755
H	4.501868	-2.143804	0.463598

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	2.086957
S1	C10	1.812507
S2	P3	1.931074
P3	O4	1.592434
P3	O5	1.603339
O4	C12	1.446395
O5	C13	1.440240
O6	C18	1.439313
O6	C15	1.317905
O7	C11	1.207850
O8	C15	1.206778
N9	C15	1.387066
N9	C11	1.388530
N9	C14	1.463172
C10	H20	1.091108
C10	H21	1.087179
C10	C11	1.518497
C12	C16	1.506966
C12	H22	1.091915
C12	H23	1.089628
C13	H25	1.092020
C13	H24	1.092852
C13	C17	1.506545
C14	H26	1.087813
C14	H27	1.088168
C14	H28	1.082923
C16	H31	1.089653
C16	H29	1.090930
C16	H30	1.090151
C17	H33	1.090433
C17	H32	1.090252
C17	H34	1.090323
C18	H35	1.088607
C18	H36	1.090764
C18	C19	1.509604
C19	H37	1.090720
C19	H38	1.090348
C19	H39	1.089222

Solvation input


CPCM Dielectric	-0.02780288Eh
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	-1961.99519030	Eh
Nuclear Repulsion	2103.88691795	Eh
Electronic Energy	-4065.88210825	Eh
One Electron Energy	-6886.71359206	Eh
Two Electron Energy	2820.83148382	Eh
Potential Energy	-3918.34775549	Eh
Kinetic Energy	1956.35256519	Eh
Virial Ratio	2.00288426
Dispersion correction	-0.019113906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.64736	-4.40442	1.24294
y	-3.57330	3.14500	-0.42830
z	11.73367	-10.78643	0.94724
μ [Debye]			4.11865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.9951903	Eh
Final Single Point Energy	-1962.0143042
CPCM Dielectric	-0.02780288	Eh
Nuclear Repulsion	2103.88691795	Eh
Dispersion correction	-0.019113906	Eh

Report data

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