Mecarbam_CONF1079_water

Title:	Mecarbam_CONF1079_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382318
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_CONF1079_water
S	0.074735	-1.370106	0.381897
S	-2.761367	-0.285759	1.959515
P	-1.837866	-0.544123	0.286434
O	-1.576125	0.767777	-0.585195
O	-2.524265	-1.519284	-0.777410
O	3.512565	0.666945	-1.343964
O	0.573924	1.990811	1.764486
O	3.025532	-0.818093	0.254409
N	1.994773	1.241491	0.177941
C	0.778424	-0.348114	1.710577
C	1.121318	1.045346	1.238392
C	-2.590759	1.783330	-0.773658
C	-3.138303	-2.772520	-0.405775
C	2.035164	2.564127	-0.452363
C	2.866219	0.258115	-0.270439
C	-1.924019	3.132915	-0.806308
C	-4.359735	-2.986163	-1.260151
C	4.570297	-0.165345	-1.859399
C	5.843791	-0.014837	-1.062307
H	1.635268	-0.885307	2.107532
H	0.045283	-0.252785	2.510896
H	-3.322838	1.733969	0.034699
H	-3.104873	1.568961	-1.710904
H	-3.406243	-2.756421	0.652491
H	-2.404431	-3.564848	-0.558053
H	1.340602	3.221854	0.053659
H	1.743425	2.499195	-1.497922
H	3.027677	3.001925	-0.378871
H	-1.449432	3.365814	0.146468
H	-2.678369	3.895530	-0.999718
H	-1.176645	3.194583	-1.597451
H	-4.110818	-3.012885	-2.320942
H	-5.103781	-2.207577	-1.093026
H	-4.811102	-3.943605	-1.000136
H	4.710475	0.187877	-2.878584
H	4.241133	-1.203260	-1.906806
H	6.629026	-0.599525	-1.541924
H	6.173278	1.023669	-1.033533
H	5.741008	-0.376718	-0.039997

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	1.817976
S1	P3	2.085522
S2	P3	1.928421
P3	O5	1.598076
P3	O4	1.596661
O4	C12	1.447877
O5	C13	1.444215
O6	C15	1.318090
O6	C18	1.441241
O7	C11	1.212567
O8	C15	1.207920
N9	C15	1.388341
N9	C11	1.387787
N9	C14	1.465701
C10	H20	1.086431
C10	C11	1.510717
C10	H21	1.089538
C12	H22	1.091704
C12	C16	1.505652
C12	H23	1.090274
C13	H25	1.090661
C13	H24	1.091777
C13	C17	1.505821
C14	H28	1.087267
C14	H27	1.087438
C14	H26	1.082164
C16	H31	1.090082
C16	H30	1.089969
C16	H29	1.089613
C17	H32	1.089932
C17	H33	1.089831
C17	H34	1.089970
C18	C19	1.509899
C18	H35	1.087729
C18	H36	1.089892
C19	H39	1.089330
C19	H37	1.090177
C19	H38	1.089901

Solvation input


CPCM Dielectric	-0.03310409Eh
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	-1961.98642391	Eh
Nuclear Repulsion	2117.41643889	Eh
Electronic Energy	-4079.40286280	Eh
One Electron Energy	-6913.54280702	Eh
Two Electron Energy	2834.13994422	Eh
Potential Energy	-3918.34454380	Eh
Kinetic Energy	1956.35811989	Eh
Virial Ratio	2.00287693
Dispersion correction	-0.019475835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.30226	-4.14076	1.16150
y	5.15722	-5.17717	-0.01994
z	-13.38916	11.00801	-2.38115
μ [Debye]			6.73427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98642391	Eh
Final Single Point Energy	-1962.00589975
CPCM Dielectric	-0.03310409	Eh
Nuclear Repulsion	2117.41643889	Eh
Dispersion correction	-0.019475835	Eh

Report data

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