Mecarbam_CONF1044_water

Title:	Mecarbam_CONF1044_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382323
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_CONF1044_water
S	0.335395	-1.204866	0.794720
S	-2.835619	-0.265304	1.698320
P	-1.600927	-0.641925	0.266006
O	-1.317040	0.561227	-0.748582
O	-1.970858	-1.847682	-0.715936
O	3.587123	0.740135	-1.145133
O	0.369614	2.440930	1.461177
O	3.214996	-0.292328	0.803814
N	1.934159	1.498824	0.135481
C	0.752117	0.165426	1.915014
C	1.018823	1.457357	1.177486
C	-2.420445	1.322730	-1.302608
C	-2.852651	-2.930570	-0.345494
C	1.846497	2.608198	-0.815969
C	2.942876	0.557864	-0.010598
C	-2.495127	2.687177	-0.669275
C	-4.253422	-2.669742	-0.835737
C	4.683158	-0.140173	-1.462576
C	4.209710	-1.452609	-2.038842
H	1.599575	-0.159689	2.513223
H	-0.082706	0.339360	2.593338
H	-3.360817	0.781996	-1.176731
H	-2.222567	1.390886	-2.371045
H	-2.834154	-3.079943	0.735418
H	-2.430378	-3.819336	-0.811725
H	1.741420	2.231772	-1.829916
H	2.721425	3.251932	-0.755445
H	0.971059	3.204031	-0.588372
H	-2.715097	2.622061	0.395423
H	-3.295460	3.254714	-1.144465
H	-1.567449	3.242830	-0.804989
H	-4.693908	-1.801447	-0.346030
H	-4.877189	-3.535385	-0.610879
H	-4.275993	-2.513891	-1.914333
H	5.310424	-0.286635	-0.583230
H	5.262121	0.414924	-2.197643
H	3.588716	-1.297988	-2.921087
H	5.080100	-2.033741	-2.344405
H	3.650394	-2.047153	-1.317732

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	1.818355
S1	P3	2.084654
S2	P3	1.928168
P3	O5	1.598408
P3	O4	1.599236
O4	C12	1.450632
O5	C13	1.444795
O6	C15	1.317363
O6	C18	1.441182
O7	C11	1.212175
O8	C15	1.208364
N9	C15	1.387175
N9	C11	1.387564
N9	C14	1.464122
C10	H20	1.087078
C10	C11	1.511346
C10	H21	1.089636
C12	H23	1.088742
C12	H22	1.092034
C12	C16	1.506122
C13	H24	1.091341
C13	H25	1.088848
C13	C17	1.506827
C14	H28	1.083148
C14	H27	1.087913
C14	H26	1.086658
C16	H31	1.089842
C16	H29	1.089132
C16	H30	1.090154
C17	H33	1.090406
C17	H34	1.090031
C17	H32	1.089852
C18	H36	1.087959
C18	C19	1.509544
C18	H35	1.090029
C19	H39	1.089182
C19	H37	1.089907
C19	H38	1.090258

Solvation input


CPCM Dielectric	-0.03337982Eh
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	-1961.98512383	Eh
Nuclear Repulsion	2146.26498794	Eh
Electronic Energy	-4108.25011177	Eh
One Electron Energy	-6971.18997380	Eh
Two Electron Energy	2862.93986203	Eh
Potential Energy	-3918.34102889	Eh
Kinetic Energy	1956.35590507	Eh
Virial Ratio	2.00287740
Dispersion correction	-0.020687355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61434	1.48555	0.87121
y	0.84866	-1.32887	-0.48021
z	-15.71959	13.16726	-2.55233
μ [Debye]			6.96286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98512383	Eh
Final Single Point Energy	-1962.00581118
CPCM Dielectric	-0.03337982	Eh
Nuclear Repulsion	2146.26498794	Eh
Dispersion correction	-0.020687355	Eh

Report data

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