Mecarbam_CONF1031_octanol

Title:	Mecarbam_CONF1031_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382451
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_CONF1031_octanol
S	0.082827	1.085723	0.766973
S	-1.954094	-0.777062	2.575133
P	-1.623218	-0.099609	0.805516
O	-2.823709	0.720768	0.128774
O	-1.288567	-1.146460	-0.355475
O	3.679429	-0.584595	-0.407869
O	0.055382	0.226221	-2.918108
O	2.806289	1.473738	-0.346156
N	1.832700	-0.193506	-1.588122
C	0.142837	1.571043	-0.989626
C	0.676204	0.501514	-1.917429
C	-3.727843	1.544557	0.889085
C	-2.233327	-2.175104	-0.724800
C	2.085507	-1.477265	-2.240518
C	2.783991	0.328399	-0.726380
C	-3.079354	2.793469	1.435165
C	-1.625295	-2.997282	-1.830501
C	4.751291	-0.203532	0.475161
C	4.323947	-0.207391	1.923204
H	0.742266	2.478659	-1.035739
H	-0.855696	1.831836	-1.335629
H	-4.165658	0.949440	1.693085
H	-4.522567	1.797416	0.188761
H	-3.166458	-1.713858	-1.053449
H	-2.446738	-2.793149	0.150013
H	1.290002	-1.679901	-2.947313
H	2.109309	-2.281824	-1.508377
H	3.025151	-1.460141	-2.789208
H	-2.343394	2.574006	2.208566
H	-3.851905	3.417330	1.886960
H	-2.598187	3.377938	0.650498
H	-0.698835	-3.476309	-1.512881
H	-1.426613	-2.394843	-2.716839
H	-2.327067	-3.782604	-2.112855
H	5.156651	0.763788	0.176161
H	5.518766	-0.955277	0.299752
H	5.196151	-0.007065	2.547039
H	3.580302	0.557934	2.141605
H	3.922488	-1.177717	2.216767

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	1.823397
S1	P3	2.077760
S2	P3	1.923530
P3	O4	1.603801
P3	O5	1.598683
O4	C12	1.440194
O5	C13	1.444673
O6	C18	1.440083
O6	C15	1.317883
O7	C11	1.209365
O8	C15	1.207008
N9	C15	1.385619
N9	C11	1.388877
N9	C14	1.462043
C10	H20	1.088673
C10	C11	1.513007
C10	H21	1.088485
C12	C16	1.509478
C12	H22	1.091908
C12	H23	1.089026
C13	H24	1.091555
C13	H25	1.092164
C13	C17	1.506072
C14	H27	1.088077
C14	H26	1.083258
C14	H28	1.088248
C16	H29	1.089931
C16	H30	1.090943
C16	H31	1.090334
C17	H33	1.089955
C17	H34	1.090385
C17	H32	1.090265
C18	H36	1.088534
C18	C19	1.509790
C18	H35	1.090608
C19	H39	1.090358
C19	H38	1.089233
C19	H37	1.090890

Solvation input


CPCM Dielectric	-0.02684054Eh
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	-1961.99647968	Eh
Nuclear Repulsion	2153.77169209	Eh
Electronic Energy	-4115.76817177	Eh
One Electron Energy	-6985.77133827	Eh
Two Electron Energy	2870.00316650	Eh
Potential Energy	-3918.34522910	Eh
Kinetic Energy	1956.34874942	Eh
Virial Ratio	2.00288687
Dispersion correction	-0.020991542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.25023	-2.71458	0.53565
y	-4.03409	3.71934	-0.31476
z	-3.56389	2.83361	-0.73027
μ [Debye]			2.43707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99647968	Eh
Final Single Point Energy	-1962.01747122
CPCM Dielectric	-0.02684054	Eh
Nuclear Repulsion	2153.77169209	Eh
Dispersion correction	-0.020991542	Eh

Report data

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