Mecarbam_CONF443_octanol

Title:	Mecarbam_CONF443_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382401
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_CONF443_octanol
S	-1.325074	0.053907	-1.929285
S	0.154467	-1.891472	0.453352
P	-1.294655	-0.699156	0.029287
O	-1.320700	0.548504	1.018669
O	-2.788848	-1.252675	0.140155
O	3.336658	0.219856	0.779796
O	0.166428	2.637022	-1.277344
O	3.125167	0.008159	-1.437356
N	1.784285	1.441052	-0.249999
C	0.444950	0.441987	-2.113617
C	0.806142	1.612776	-1.214093
C	-2.311752	1.600905	0.957850
C	-3.220291	-2.470349	-0.500677
C	1.794471	2.324596	0.915202
C	2.785465	0.488833	-0.383484
C	-3.334582	1.439083	2.052642
C	-4.384722	-3.025699	0.275970
C	4.408142	-0.741115	0.806303
C	4.809638	-0.931893	2.245436
H	0.574220	0.739566	-3.155665
H	1.005690	-0.471074	-1.956214
H	-2.784615	1.629985	-0.025787
H	-1.758289	2.530962	1.078881
H	-2.395077	-3.185078	-0.529949
H	-3.507344	-2.240596	-1.528340
H	1.074402	3.119767	0.763938
H	2.773118	2.780009	1.049189
H	1.523344	1.777116	1.816074
H	-4.011870	2.294005	2.029754
H	-2.866226	1.414191	3.036531
H	-3.932681	0.537674	1.926976
H	-5.214820	-2.320511	0.314033
H	-4.097117	-3.283210	1.295089
H	-4.740440	-3.932585	-0.212201
H	5.243985	-0.370868	0.209548
H	4.063075	-1.679600	0.369376
H	5.161473	-0.003113	2.695299
H	3.986633	-1.321743	2.845045
H	5.625455	-1.653352	2.291563

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	2.098579
S1	C10	1.821420
S2	P3	1.923903
P3	O4	1.592548
P3	O5	1.597275
O4	C12	1.446869
O5	C13	1.442061
O6	C15	1.315060
O6	C18	1.439530
O7	C11	1.209262
O8	C15	1.207100
N9	C14	1.462343
N9	C11	1.384099
N9	C15	1.388128
C10	C11	1.519984
C10	H20	1.091388
C10	H21	1.082998
C12	H23	1.089025
C12	H22	1.091781
C12	C16	1.506963
C13	H24	1.092095
C13	H25	1.091456
C13	C17	1.505820
C14	H27	1.087706
C14	H26	1.083364
C14	H28	1.088492
C16	H30	1.089961
C16	H29	1.090933
C16	H31	1.089060
C17	H33	1.089785
C17	H32	1.089863
C17	H34	1.089628
C18	C19	1.506220
C18	H36	1.091206
C18	H35	1.091711
C19	H37	1.090320
C19	H38	1.090345
C19	H39	1.090040

Solvation input


CPCM Dielectric	-0.02747508Eh
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	-1961.99494107	Eh
Nuclear Repulsion	2153.92172374	Eh
Electronic Energy	-4115.91666481	Eh
One Electron Energy	-6986.18256961	Eh
Two Electron Energy	2870.26590480	Eh
Potential Energy	-3918.34193663	Eh
Kinetic Energy	1956.34699556	Eh
Virial Ratio	2.00288699
Dispersion correction	-0.021102731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.04311	2.57307	-0.47004
y	-1.57663	1.50692	-0.06971
z	14.04959	-13.17868	0.87091
μ [Debye]			2.52175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99494107	Eh
Final Single Point Energy	-1962.0160438
CPCM Dielectric	-0.02747508	Eh
Nuclear Repulsion	2153.92172374	Eh
Dispersion correction	-0.021102731	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License