Mecarbam_CONF1056_water

Title:	Mecarbam_CONF1056_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382321
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_CONF1056_water
S	-0.007493	-1.234081	0.218418
S	-2.707839	-0.485155	2.190236
P	-1.901616	-0.361032	0.449084
O	-1.761090	1.161066	-0.008315
O	-2.658354	-1.063433	-0.774341
O	3.682638	1.008378	-1.037292
O	0.656283	1.747936	2.171993
O	2.918989	-0.818954	-0.004542
N	2.117153	1.281615	0.517448
C	0.820968	-0.542755	1.682904
C	1.199533	0.905473	1.488717
C	-1.255270	1.589382	-1.294602
C	-3.537604	-2.197913	-0.609014
C	2.258474	2.711226	0.224644
C	2.912908	0.376891	-0.173949
C	-2.380883	1.919126	-2.241985
C	-2.782134	-3.489599	-0.427967
C	4.562300	0.225372	-1.867604
C	3.840903	-0.372810	-3.050952
H	1.669436	-1.185593	1.898152
H	0.138628	-0.592810	2.530699
H	-0.588520	0.833866	-1.715594
H	-0.653685	2.473123	-1.085442
H	-4.134243	-2.218584	-1.519036
H	-4.208930	-2.012073	0.230821
H	2.086648	2.903544	-0.830956
H	3.245852	3.073443	0.503049
H	1.523154	3.265671	0.792701
H	-2.958083	1.038536	-2.519449
H	-1.958127	2.340990	-3.154252
H	-3.056059	2.661219	-1.815997
H	-2.225581	-3.513018	0.509012
H	-2.091154	-3.669911	-1.251319
H	-3.497191	-4.312190	-0.406023
H	5.061565	-0.536603	-1.268945
H	5.315754	0.937729	-2.196525
H	4.572176	-0.864222	-3.693206
H	3.104067	-1.118956	-2.756536
H	3.343599	0.395740	-3.642550

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	2.098362
S1	C10	1.819065
S2	P3	1.922762
P3	O4	1.595539
P3	O5	1.600871
O4	C12	1.447012
O5	C13	1.444804
O6	C15	1.317809
O6	C18	1.440945
O7	C11	1.213149
O8	C15	1.207800
N9	C11	1.388118
N9	C14	1.466115
N9	C15	1.389166
C10	H21	1.089426
C10	H20	1.086034
C10	C11	1.509432
C12	H22	1.092060
C12	H23	1.089335
C12	C16	1.507737
C13	C17	1.507304
C13	H24	1.088368
C13	H25	1.091118
C14	H27	1.087946
C14	H26	1.086647
C14	H28	1.082032
C16	H30	1.090377
C16	H31	1.089968
C16	H29	1.088846
C17	H32	1.090059
C17	H34	1.090158
C17	H33	1.089896
C18	H35	1.090075
C18	C19	1.509486
C18	H36	1.087812
C19	H39	1.089940
C19	H38	1.089193
C19	H37	1.090292

Solvation input


CPCM Dielectric	-0.03896431Eh
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	-1961.98563486	Eh
Nuclear Repulsion	2144.89821705	Eh
Electronic Energy	-4106.88385192	Eh
One Electron Energy	-6967.95059041	Eh
Two Electron Energy	2861.06673849	Eh
Potential Energy	-3918.32952013	Eh
Kinetic Energy	1956.34388527	Eh
Virial Ratio	2.00288382
Dispersion correction	-0.020472058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.14530	-4.18922	1.95608
y	0.44530	-0.46153	-0.01623
z	-20.91594	17.55918	-3.35676
μ [Debye]			9.87525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98563486	Eh
Final Single Point Energy	-1962.00610692
CPCM Dielectric	-0.03896431	Eh
Nuclear Repulsion	2144.89821705	Eh
Dispersion correction	-0.020472058	Eh

Report data

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