Mecarbam_CONF910_water

Title:	Mecarbam_CONF910_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382255
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_CONF910_water
S	0.380399	-1.074867	0.161691
S	-2.417352	-0.661042	2.093072
P	-1.633748	-0.559184	0.336482
O	-1.640712	0.882932	-0.353176
O	-2.267665	-1.497024	-0.793420
O	3.099352	-0.102124	-0.374958
O	0.655712	2.351228	1.556512
O	2.808993	1.132805	-2.210964
N	1.887472	1.792038	-0.230175
C	1.084519	0.041814	1.413020
C	1.209815	1.470017	0.931298
C	-2.828247	1.709734	-0.346619
C	-2.931698	-2.745355	-0.499096
C	1.700333	3.158534	-0.719452
C	2.615451	0.922235	-1.038088
C	-2.419431	3.134223	-0.609511
C	-1.965795	-3.838722	-0.117229
C	3.777863	-1.133067	-1.121709
C	4.049451	-2.276243	-0.179675
H	2.038448	-0.381332	1.720039
H	0.436320	0.047682	2.288964
H	-3.328173	1.622804	0.619840
H	-3.508179	1.343272	-1.117117
H	-3.461474	-2.996326	-1.416034
H	-3.672318	-2.582894	0.285440
H	1.983864	3.873614	0.047758
H	0.664477	3.332228	-1.007185
H	2.331583	3.325461	-1.583154
H	-1.763207	3.511933	0.174215
H	-3.312862	3.758290	-0.627865
H	-1.918429	3.240940	-1.571582
H	-1.472596	-3.637575	0.834195
H	-1.204321	-3.990010	-0.882269
H	-2.518526	-4.772248	-0.008163
H	4.706077	-0.724061	-1.523328
H	3.151392	-1.453091	-1.955705
H	4.594864	-3.050083	-0.719386
H	4.661498	-1.967050	0.667942
H	3.127314	-2.721736	0.195557

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	2.086449
S1	C10	1.818952
S2	P3	1.926141
P3	O4	1.598554
P3	O5	1.599398
O4	C12	1.447026
O5	C13	1.444263
O6	C18	1.442518
O6	C15	1.312712
O7	C11	1.214272
O8	C15	1.207243
N9	C14	1.463463
N9	C11	1.382728
N9	C15	1.392564
C10	H21	1.089713
C10	C11	1.512455
C10	H20	1.087793
C12	H22	1.091570
C12	C16	1.505128
C12	H23	1.090995
C13	C17	1.508059
C13	H24	1.088313
C13	H25	1.091058
C14	H26	1.086435
C14	H27	1.089017
C14	H28	1.082738
C16	H31	1.089941
C16	H30	1.089961
C16	H29	1.089734
C17	H32	1.090373
C17	H34	1.090357
C17	H33	1.089962
C18	H36	1.091069
C18	H35	1.090947
C18	C19	1.506001
C19	H38	1.090255
C19	H39	1.090688
C19	H37	1.089767

Solvation input


CPCM Dielectric	-0.03547161Eh
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	-1961.98640924	Eh
Nuclear Repulsion	2163.90853238	Eh
Electronic Energy	-4125.89494162	Eh
One Electron Energy	-7005.76545460	Eh
Two Electron Energy	2879.87051298	Eh
Potential Energy	-3918.34620782	Eh
Kinetic Energy	1956.35979858	Eh
Virial Ratio	2.00287606
Dispersion correction	-0.020952587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.67674	-2.08261	0.59413
y	-3.22165	1.77696	-1.44468
z	-6.26138	5.42975	-0.83163
μ [Debye]			4.49814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98640924	Eh
Final Single Point Energy	-1962.00736182
CPCM Dielectric	-0.03547161	Eh
Nuclear Repulsion	2163.90853238	Eh
Dispersion correction	-0.020952587	Eh

Report data

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