Mecarbam_CONF901_octanol

Title:	Mecarbam_CONF901_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382349
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_CONF901_octanol
S	-1.065042	-0.489968	1.785026
S	-4.076620	-0.396246	0.544349
P	-2.217218	-0.303028	0.060646
O	-1.697856	0.998496	-0.709179
O	-1.665969	-1.360015	-1.005345
O	4.071547	0.537113	-1.084534
O	0.667402	1.831345	1.508722
O	2.963177	-1.107391	-0.056973
N	2.326573	1.095819	0.175547
C	0.617810	-0.503884	1.093179
C	1.191571	0.893895	0.956445
C	-2.085735	2.319325	-0.274280
C	-2.174254	-2.704519	-1.105660
C	2.744628	2.476215	-0.081272
C	3.115601	0.062872	-0.310070
C	-3.176571	2.866958	-1.159115
C	-1.716063	-3.602853	0.016578
C	5.016106	-0.392955	-1.644837
C	6.077730	-0.805121	-0.653590
H	0.625394	-1.060293	0.160289
H	1.219810	-1.076200	1.801225
H	-1.187023	2.930720	-0.340688
H	-2.398311	2.306506	0.772627
H	-1.799902	-3.063340	-2.063344
H	-3.264313	-2.674733	-1.162202
H	3.730607	2.670887	0.335923
H	2.040383	3.153329	0.385264
H	2.757019	2.680934	-1.149365
H	-2.866363	2.893737	-2.204184
H	-3.404957	3.889009	-0.853720
H	-4.091227	2.279950	-1.081228
H	-2.029469	-4.623495	-0.207327
H	-2.155695	-3.327878	0.974844
H	-0.630240	-3.603726	0.117356
H	5.459287	0.152998	-2.475849
H	4.490473	-1.256235	-2.055164
H	6.603495	0.060384	-0.249351
H	5.674285	-1.386608	0.174018
H	6.811803	-1.427480	-1.166794

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	1.819570
S1	P3	2.082293
S2	P3	1.923547
P3	O4	1.598853
P3	O5	1.599198
O4	C12	1.443668
O5	C13	1.440870
O6	C15	1.318534
O6	C18	1.439152
O7	C11	1.207715
O8	C15	1.206982
N9	C15	1.387577
N9	C11	1.392410
N9	C14	1.464998
C10	H20	1.086247
C10	H21	1.091457
C10	C11	1.517130
C12	H22	1.088989
C12	H23	1.092649
C12	C16	1.507567
C13	H24	1.089059
C13	H25	1.091931
C13	C17	1.508761
C14	H28	1.087606
C14	H27	1.082636
C14	H26	1.088165
C16	H29	1.090466
C16	H30	1.090878
C16	H31	1.089606
C17	H32	1.090902
C17	H33	1.089569
C17	H34	1.090490
C18	C19	1.509800
C18	H36	1.090830
C18	H35	1.088602
C19	H37	1.090384
C19	H39	1.090675
C19	H38	1.088958

Solvation input


CPCM Dielectric	-0.02785784Eh
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	-1961.99565168	Eh
Nuclear Repulsion	2092.16744007	Eh
Electronic Energy	-4054.16309175	Eh
One Electron Energy	-6862.32299194	Eh
Two Electron Energy	2808.15990019	Eh
Potential Energy	-3918.33212830	Eh
Kinetic Energy	1956.33647662	Eh
Virial Ratio	2.00289274
Dispersion correction	-0.019471252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.84883	-13.73583	3.11300
y	-0.06994	0.06170	-0.00823
z	-10.28684	8.64688	-1.63996
μ [Debye]			8.94349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99565168	Eh
Final Single Point Energy	-1962.01512293
CPCM Dielectric	-0.02785784	Eh
Nuclear Repulsion	2092.16744007	Eh
Dispersion correction	-0.019471252	Eh

Report data

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