Mecarbam_CONF867_octanol

Title:	Mecarbam_CONF867_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382357
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_CONF867_octanol
S	-1.337666	-0.828849	-2.183185
S	-3.149948	-1.988829	0.306308
P	-1.591268	-0.950642	-0.119991
O	-0.165277	-1.452499	0.387774
O	-1.579876	0.560515	0.424634
O	2.608414	0.509198	1.020857
O	-0.138693	2.050057	-2.138654
O	2.878439	-0.418473	-0.997432
N	1.412361	1.327216	-0.668034
C	0.384393	-0.239759	-2.335776
C	0.546989	1.140182	-1.728896
C	0.028530	-2.073381	1.678017
C	-2.741703	1.395745	0.258090
C	1.332131	2.580210	0.084143
C	2.352237	0.380942	-0.264909
C	-0.213451	-1.136730	2.835379
C	-2.418108	2.781144	0.749707
C	3.685552	-0.259757	1.586871
C	5.023398	0.395454	1.343230
H	0.546701	-0.151071	-3.411985
H	1.047936	-1.010368	-1.971073
H	1.062956	-2.412109	1.660230
H	-0.611845	-2.955161	1.745711
H	-3.569946	0.966951	0.824756
H	-3.030546	1.418473	-0.795393
H	2.329437	2.954025	0.301220
H	0.785179	2.448511	1.015932
H	0.823971	3.323173	-0.517936
H	-1.262292	-0.854878	2.928878
H	0.387783	-0.231047	2.757930
H	0.068354	-1.647349	3.757017
H	-2.107184	2.775446	1.794071
H	-3.314734	3.397019	0.674287
H	-1.640523	3.254167	0.151989
H	3.660432	-1.280365	1.206148
H	3.459696	-0.293383	2.650786
H	5.281834	0.426744	0.285094
H	5.047330	1.410670	1.738921
H	5.796812	-0.178647	1.854716

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	1.826417
S1	P3	2.082286
S2	P3	1.920689
P3	O4	1.594721
P3	O5	1.606344
O4	C12	1.444916
O5	C13	1.440551
O6	C15	1.317297
O6	C18	1.439406
O7	C11	1.210758
O8	C15	1.205215
N9	C14	1.463626
N9	C11	1.381766
N9	C15	1.393309
C10	H20	1.091987
C10	H21	1.080341
C10	C11	1.516238
C12	C16	1.508429
C12	H23	1.091878
C12	H22	1.088618
C13	H25	1.092599
C13	C17	1.505235
C13	H24	1.091312
C14	H28	1.082922
C14	H26	1.086959
C14	H27	1.088454
C16	H30	1.089836
C16	H31	1.090671
C16	H29	1.090069
C17	H32	1.089680
C17	H33	1.090380
C17	H34	1.088878
C18	C19	1.509468
C18	H35	1.089597
C18	H36	1.088144
C19	H37	1.089688
C19	H38	1.089866
C19	H39	1.090587

Solvation input


CPCM Dielectric	-0.02870868Eh
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	-1961.99400549	Eh
Nuclear Repulsion	2208.96648858	Eh
Electronic Energy	-4170.96049407	Eh
One Electron Energy	-7095.40992589	Eh
Two Electron Energy	2924.44943182	Eh
Potential Energy	-3918.34955974	Eh
Kinetic Energy	1956.35555425	Eh
Virial Ratio	2.00288212
Dispersion correction	-0.024308914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.73348	-13.36949	2.36399
y	12.16574	-11.23082	0.93492
z	18.98252	-16.71615	2.26637
μ [Debye]			8.65666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99400549	Eh
Final Single Point Energy	-1962.0183144
CPCM Dielectric	-0.02870868	Eh
Nuclear Repulsion	2208.96648858	Eh
Dispersion correction	-0.024308914	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License