Mecarbam_CONF564_water

Title:	Mecarbam_CONF564_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382291
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_CONF564_water
S	-1.205047	-0.319682	-1.870706
S	-0.903552	-1.025471	1.446120
P	-2.062804	-0.416366	0.028537
O	-2.712163	1.029104	0.201418
O	-3.378595	-1.290009	-0.243581
O	4.220009	0.350334	0.496616
O	0.168054	1.907877	-0.583321
O	3.214695	-0.626461	-1.240492
N	2.161365	1.021179	-0.023424
C	0.557769	-0.267266	-1.454343
C	0.937054	0.978915	-0.677863
C	-3.154300	1.509932	1.493832
C	-3.307460	-2.717521	-0.431336
C	2.380366	2.086309	0.959295
C	3.211130	0.167278	-0.329097
C	-2.176756	2.516512	2.043579
C	-4.646763	-3.312065	-0.082487
C	5.412897	-0.429977	0.281184
C	6.378326	-0.093764	1.387261
H	1.066288	-0.282590	-2.419177
H	0.826384	-1.177763	-0.924505
H	-3.291529	0.678901	2.187779
H	-4.130608	1.960640	1.321178
H	-2.522583	-3.135979	0.202595
H	-3.044939	-2.918688	-1.471563
H	1.451584	2.618172	1.122792
H	3.125678	2.798014	0.610147
H	2.696480	1.665438	1.909571
H	-2.570003	2.919832	2.977111
H	-2.032000	3.350059	1.356396
H	-1.209187	2.062030	2.255237
H	-4.900154	-3.136902	0.963057
H	-4.609655	-4.389442	-0.242764
H	-5.442737	-2.909069	-0.708921
H	5.831741	-0.184119	-0.695973
H	5.161219	-1.491299	0.292218
H	5.973373	-0.349490	2.366432
H	7.291551	-0.670300	1.243379
H	6.647467	0.962492	1.383693

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	2.086197
S1	C10	1.812078
S2	P3	1.929875
P3	O4	1.594032
P3	O5	1.602687
O4	C12	1.448107
O5	C13	1.441563
O6	C15	1.316491
O6	C18	1.441623
O7	C11	1.209657
O8	C15	1.208584
N9	C15	1.387296
N9	C11	1.388890
N9	C14	1.465674
C10	H20	1.090748
C10	H21	1.087146
C10	C11	1.516491
C12	C16	1.506989
C12	H22	1.091333
C12	H23	1.089093
C13	H25	1.091539
C13	H24	1.092249
C13	C17	1.506290
C14	H27	1.088080
C14	H28	1.086317
C14	H26	1.082703
C16	H31	1.089744
C16	H29	1.090317
C16	H30	1.089943
C17	H33	1.089866
C17	H32	1.089978
C17	H34	1.090138
C18	C19	1.506154
C18	H35	1.091198
C18	H36	1.090811
C19	H39	1.090012
C19	H37	1.090027
C19	H38	1.089530

Solvation input


CPCM Dielectric	-0.03458451Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1961.98737997	Eh
Nuclear Repulsion	2087.40576691	Eh
Electronic Energy	-4049.39314688	Eh
One Electron Energy	-6853.92455294	Eh
Two Electron Energy	2804.53140606	Eh
Potential Energy	-3918.33873422	Eh
Kinetic Energy	1956.35135426	Eh
Virial Ratio	2.00288089
Dispersion correction	-0.018661667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.05588	-6.66780	1.38808
y	-0.21436	-0.20281	-0.41717
z	11.91260	-11.00141	0.91119
μ [Debye]			4.35163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98737997	Eh
Final Single Point Energy	-1962.00604163
CPCM Dielectric	-0.03458451	Eh
Nuclear Repulsion	2087.40576691	Eh
Dispersion correction	-0.018661667	Eh

Report data

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