Mecarbam_CONF204_water

Title:	Mecarbam_CONF204_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382311
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_CONF204_water
S	-1.200680	-0.243217	-1.550967
S	-0.695365	-1.071746	1.705954
P	-1.948729	-0.423056	0.400987
O	-2.566728	0.982319	0.822620
O	-3.274641	-1.285435	0.146210
O	4.249003	0.134481	0.658807
O	0.244511	1.934884	-0.222835
O	3.264482	-0.506370	-1.246565
N	2.264530	1.011011	0.164640
C	0.582124	-0.188802	-1.240088
C	1.004062	1.012941	-0.416441
C	-3.566473	1.665548	0.032590
C	-3.197176	-2.673481	-0.241284
C	2.549670	1.990773	1.216876
C	3.273936	0.142398	-0.227135
C	-3.376078	3.149338	0.201470
C	-4.488371	-3.349111	0.137814
C	5.441329	-0.617907	0.357860
C	6.369189	0.142943	-0.557706
H	1.029723	-0.143556	-2.233596
H	0.889072	-1.125933	-0.781318
H	-4.549428	1.348324	0.381314
H	-3.476962	1.391475	-1.021421
H	-2.351017	-3.148905	0.260153
H	-3.026302	-2.727230	-1.317611
H	3.407447	2.604547	0.952695
H	2.735728	1.494373	2.166099
H	1.693922	2.642247	1.338211
H	-2.407282	3.470989	-0.179824
H	-3.460842	3.450085	1.245766
H	-4.149988	3.672722	-0.359620
H	-5.344567	-2.886174	-0.352534
H	-4.648317	-3.331266	1.215637
H	-4.447205	-4.391392	-0.178049
H	5.175300	-1.592111	-0.051943
H	5.904424	-0.779166	1.328968
H	6.640764	1.109299	-0.133270
H	7.285637	-0.433450	-0.685959
H	5.938645	0.303350	-1.545460

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	2.098105
S1	C10	1.810524
S2	P3	1.922150
P3	O4	1.592098
P3	O5	1.602077
O4	C12	1.445835
O5	C13	1.443199
O6	C15	1.317464
O6	C18	1.441630
O7	C11	1.210116
O8	C15	1.208398
N9	C15	1.388120
N9	C14	1.465755
N9	C11	1.387962
C10	H20	1.090619
C10	H21	1.087613
C10	C11	1.516777
C12	C16	1.505458
C12	H22	1.090156
C12	H23	1.092734
C13	C17	1.505781
C13	H25	1.091131
C13	H24	1.092452
C14	H27	1.087223
C14	H28	1.082333
C14	H26	1.087332
C16	H30	1.090040
C16	H29	1.089684
C16	H31	1.089812
C17	H33	1.089772
C17	H32	1.089873
C17	H34	1.089869
C18	H36	1.087893
C18	H35	1.089855
C18	C19	1.509330
C19	H37	1.089836
C19	H39	1.089384
C19	H38	1.090209

Solvation input


CPCM Dielectric	-0.03493384Eh
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	-1961.98763409	Eh
Nuclear Repulsion	2083.94047841	Eh
Electronic Energy	-4045.92811249	Eh
One Electron Energy	-6847.03175708	Eh
Two Electron Energy	2801.10364459	Eh
Potential Energy	-3918.33309786	Eh
Kinetic Energy	1956.34546377	Eh
Virial Ratio	2.00288404
Dispersion correction	-0.018414145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.54061	-3.61615	0.92447
y	1.56631	-1.94142	-0.37511
z	-1.04406	0.31985	-0.72421
μ [Debye]			3.13356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98763409	Eh
Final Single Point Energy	-1962.00604823
CPCM Dielectric	-0.03493384	Eh
Nuclear Repulsion	2083.94047841	Eh
Dispersion correction	-0.018414145	Eh

Report data

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