Mecarbam_CONF839_water

Title:	Mecarbam_CONF839_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382267
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_CONF839_water
S	0.115785	-1.362408	0.826245
S	-2.766810	0.199357	1.814664
P	-1.671952	-0.402556	0.347015
O	-1.166321	0.729252	-0.663058
O	-2.310773	-1.471974	-0.652440
O	3.580988	0.424707	-1.089502
O	0.609964	2.172436	1.761159
O	3.093985	-0.803468	0.710335
N	2.018089	1.192216	0.296347
C	0.772732	-0.158007	2.019766
C	1.141614	1.155000	1.371533
C	-1.923105	1.936773	-0.905777
C	-3.137889	-2.566961	-0.203771
C	2.018526	2.389189	-0.547166
C	2.916886	0.172153	0.020414
C	-3.184105	1.681478	-1.694532
C	-4.284334	-2.731839	-1.166339
C	4.598357	-0.517503	-1.482757
C	5.238686	0.001854	-2.743098
H	1.612462	-0.634214	2.518707
H	0.012285	0.048531	2.771794
H	-1.240313	2.579067	-1.458839
H	-2.144359	2.419311	0.047397
H	-3.505772	-2.369734	0.804957
H	-2.515829	-3.461735	-0.168619
H	1.216277	3.046238	-0.236472
H	1.850615	2.120643	-1.586449
H	2.955614	2.934726	-0.460253
H	-3.654410	2.637974	-1.923316
H	-3.906085	1.086548	-1.134766
H	-2.972084	1.179444	-2.637732
H	-3.933297	-2.918310	-2.181264
H	-4.927346	-1.851611	-1.173266
H	-4.886194	-3.587277	-0.859671
H	4.142509	-1.494007	-1.648742
H	5.333093	-0.610800	-0.682443
H	4.520656	0.083364	-3.558418
H	5.705315	0.973892	-2.587499
H	6.016278	-0.695381	-3.053066

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	1.818421
S1	P3	2.084941
S2	P3	1.927435
P3	O5	1.597078
P3	O4	1.599031
O4	C12	1.445594
O5	C13	1.443752
O6	C15	1.317850
O6	C18	1.441336
O7	C11	1.212286
O8	C15	1.207970
N9	C15	1.387265
N9	C11	1.387667
N9	C14	1.464329
C10	H20	1.086675
C10	C11	1.510055
C10	H21	1.089258
C12	H23	1.091026
C12	H22	1.088404
C12	C16	1.509116
C13	H25	1.090328
C13	H24	1.091682
C13	C17	1.506007
C14	H28	1.087795
C14	H27	1.086471
C14	H26	1.082519
C16	H30	1.090199
C16	H31	1.089320
C16	H29	1.090144
C17	H32	1.089987
C17	H33	1.090098
C17	H34	1.089979
C18	H36	1.090433
C18	C19	1.506059
C18	H35	1.090371
C19	H39	1.089434
C19	H37	1.089476
C19	H38	1.089409

Solvation input


CPCM Dielectric	-0.03365417Eh
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	-1961.98671201	Eh
Nuclear Repulsion	2133.54645525	Eh
Electronic Energy	-4095.53316727	Eh
One Electron Energy	-6945.60737636	Eh
Two Electron Energy	2850.07420909	Eh
Potential Energy	-3918.35917016	Eh
Kinetic Energy	1956.37245814	Eh
Virial Ratio	2.00286973
Dispersion correction	-0.019999684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.22750	-0.17630	1.05119
y	1.72240	-2.03758	-0.31518
z	-19.34029	16.93819	-2.40210
μ [Debye]			6.71268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98671201	Eh
Final Single Point Energy	-1962.0067117
CPCM Dielectric	-0.03365417	Eh
Nuclear Repulsion	2133.54645525	Eh
Dispersion correction	-0.019999684	Eh

Report data

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