Mecarbam_CONF880_water

Title:	Mecarbam_CONF880_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382265
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_CONF880_water
S	0.362313	-1.094605	0.139103
S	-2.585677	-0.546961	1.808959
P	-1.651587	-0.541207	0.123743
O	-1.580364	0.857964	-0.644460
O	-2.205586	-1.533431	-1.002479
O	3.107748	-0.063925	-0.281561
O	0.633565	2.377782	1.541109
O	2.758191	1.016602	-2.204723
N	1.801249	1.764984	-0.270671
C	0.985098	0.053995	1.403057
C	1.147237	1.476105	0.911176
C	-2.742109	1.723438	-0.728664
C	-2.916372	-2.754440	-0.702302
C	1.582808	3.105869	-0.812515
C	2.571578	0.881111	-1.019897
C	-2.603690	2.897821	0.204121
C	-2.002548	-3.844637	-0.202253
C	3.814029	-1.128750	-0.951627
C	4.146856	-2.175035	0.079511
H	1.918720	-0.361089	1.778323
H	0.286100	0.077213	2.238834
H	-3.652854	1.160809	-0.515925
H	-2.788710	2.046602	-1.767390
H	-3.383319	-3.037378	-1.643766
H	-3.708234	-2.542075	0.017529
H	2.105202	3.205393	-1.755980
H	1.966580	3.860320	-0.129922
H	0.522822	3.284067	-0.985518
H	-1.710799	3.483098	-0.015504
H	-2.570930	2.581539	1.246088
H	-3.468065	3.550357	0.077990
H	-2.579404	-4.763523	-0.093731
H	-1.576570	-3.607874	0.773050
H	-1.190344	-4.041655	-0.901736
H	4.718286	-0.722034	-1.406398
H	3.185403	-1.541822	-1.742010
H	3.249934	-2.622463	0.509252
H	4.715953	-2.970584	-0.400650
H	4.757918	-1.769808	0.885957

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	1.817890
S1	P3	2.088607
S2	P3	1.926788
P3	O4	1.597776
P3	O5	1.599937
O4	C12	1.451133
O5	C13	1.444364
O6	C18	1.442801
O6	C15	1.313663
O7	C11	1.213959
O8	C15	1.207060
N9	C14	1.462629
N9	C11	1.381284
N9	C15	1.391394
C10	C11	1.513484
C10	H20	1.088471
C10	H21	1.089798
C12	H23	1.088833
C12	H22	1.091451
C12	C16	1.506129
C13	C17	1.507864
C13	H24	1.088323
C13	H25	1.091009
C14	H27	1.087387
C14	H28	1.088694
C14	H26	1.083017
C16	H29	1.089972
C16	H30	1.089405
C16	H31	1.090347
C17	H32	1.090363
C17	H33	1.090289
C17	H34	1.089848
C18	H36	1.091102
C18	H35	1.090832
C18	C19	1.506231
C19	H39	1.089936
C19	H37	1.090568
C19	H38	1.089644

Solvation input


CPCM Dielectric	-0.03605420Eh
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	-1961.98537452	Eh
Nuclear Repulsion	2173.61495463	Eh
Electronic Energy	-4135.60032915	Eh
One Electron Energy	-7025.18723444	Eh
Two Electron Energy	2889.58690528	Eh
Potential Energy	-3918.33640250	Eh
Kinetic Energy	1956.35102798	Eh
Virial Ratio	2.00288003
Dispersion correction	-0.021594756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.61825	-2.03912	0.57914
y	-3.63384	2.21665	-1.41719
z	-3.54666	2.82545	-0.72121
μ [Debye]			4.30156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98537452	Eh
Final Single Point Energy	-1962.00696928
CPCM Dielectric	-0.0360542	Eh
Nuclear Repulsion	2173.61495463	Eh
Dispersion correction	-0.021594756	Eh

Report data

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