Mecarbam_CONF300_octanol

Title:	Mecarbam_CONF300_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382418
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_CONF300_octanol
S	-1.299283	-0.064737	-1.587867
S	-0.552281	-1.183071	1.541217
P	-1.906442	-0.457221	0.384749
O	-2.543988	0.873350	0.978692
O	-3.222703	-1.335397	0.134450
O	4.263956	0.241645	0.356648
O	0.191679	2.022908	-0.179029
O	3.178525	-0.303034	-1.517765
N	2.233316	1.096009	0.045494
C	0.500761	0.001943	-1.390257
C	0.949061	1.131972	-0.481508
C	-3.586835	1.612666	0.306496
C	-3.146480	-2.687302	-0.355038
C	2.549670	1.988071	1.162347
C	3.232542	0.279115	-0.461679
C	-3.320906	3.087017	0.462344
C	-4.434841	-3.387932	-0.011712
C	5.410547	-0.529876	-0.046431
C	6.451072	-0.392414	1.034025
H	0.882106	0.154997	-2.401452
H	0.854109	-0.968111	-1.050272
H	-4.537979	1.330122	0.759211
H	-3.632257	1.350240	-0.753430
H	-2.294953	-3.197510	0.102077
H	-2.986221	-2.664401	-1.434862
H	2.816677	1.415226	2.047507
H	1.677621	2.586134	1.396413
H	3.364996	2.661368	0.905591
H	-4.133497	3.646362	-0.002593
H	-2.391358	3.377656	-0.026381
H	-3.272406	3.380403	1.511338
H	-4.583597	-3.445016	1.066815
H	-4.401886	-4.406052	-0.400116
H	-5.295542	-2.888607	-0.457496
H	5.785361	-0.156492	-1.001197
H	5.118158	-1.573236	-0.177395
H	7.330881	-0.971008	0.752049
H	6.762910	0.643951	1.165759
H	6.094135	-0.774835	1.990572

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	2.100928
S1	C10	1.812086
S2	P3	1.923026
P3	O4	1.590488
P3	O5	1.601994
O4	C12	1.444287
O5	C13	1.439811
O6	C15	1.317148
O6	C18	1.439579
O7	C11	1.207844
O8	C15	1.207118
N9	C15	1.386720
N9	C11	1.388645
N9	C14	1.463972
C10	H20	1.091497
C10	H21	1.086945
C10	C11	1.517815
C12	C16	1.506226
C12	H22	1.090622
C12	H23	1.092874
C13	C17	1.506197
C13	H25	1.091892
C13	H24	1.092870
C14	H28	1.088122
C14	H26	1.087636
C14	H27	1.083022
C16	H31	1.090328
C16	H30	1.089671
C16	H29	1.090567
C17	H32	1.090233
C17	H34	1.090346
C17	H33	1.090189
C18	H36	1.091441
C18	C19	1.506311
C18	H35	1.091549
C19	H37	1.090113
C19	H39	1.090244
C19	H38	1.090252

Solvation input


CPCM Dielectric	-0.02859877Eh
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	-1961.99733821	Eh
Nuclear Repulsion	2082.08268377	Eh
Electronic Energy	-4044.08002198	Eh
One Electron Energy	-6843.06325562	Eh
Two Electron Energy	2798.98323364	Eh
Potential Energy	-3918.34236522	Eh
Kinetic Energy	1956.34502701	Eh
Virial Ratio	2.00288922
Dispersion correction	-0.018275230	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.69180	-3.89220	0.79959
y	0.11768	-0.40006	-0.28238
z	2.63515	-3.27562	-0.64047
μ [Debye]			2.70112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99733821	Eh
Final Single Point Energy	-1962.01561344
CPCM Dielectric	-0.02859877	Eh
Nuclear Repulsion	2082.08268377	Eh
Dispersion correction	-0.018275230	Eh

Report data

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