Mecarbam_CONF62_octanol

Title:	Mecarbam_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382381
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_CONF62_octanol
S	-1.290524	0.107773	-1.506272
S	-0.591913	-1.211029	1.555871
P	-1.914144	-0.362720	0.441378
O	-2.518035	0.947186	1.111068
O	-3.249257	-1.201421	0.153057
O	4.336059	0.161449	0.323561
O	0.271188	2.017201	0.052428
O	3.166528	-0.300385	-1.520454
N	2.312089	1.066000	0.123985
C	0.510792	0.089045	-1.314061
C	1.007994	1.145781	-0.344816
C	-3.131425	2.053501	0.417103
C	-3.205167	-2.550588	-0.344012
C	2.694781	1.913199	1.255446
C	3.274216	0.247260	-0.450673
C	-4.477644	1.727605	-0.181628
C	-4.501393	-3.228490	0.016547
C	5.445206	-0.625135	-0.148968
C	6.508071	-0.594328	0.917651
H	0.896414	0.278961	-2.316963
H	0.823775	-0.911718	-1.026814
H	-2.445397	2.426872	-0.344503
H	-3.230660	2.824815	1.179371
H	-2.356492	-3.080020	0.096037
H	-3.061954	-2.523788	-1.426215
H	1.859592	2.549033	1.521357
H	3.536658	2.551184	0.994567
H	2.952333	1.307784	2.121764
H	-5.160476	1.309082	0.557598
H	-4.410193	1.040398	-1.025087
H	-4.918455	2.653419	-0.554179
H	-4.633461	-3.286028	1.097277
H	-4.494939	-4.245775	-0.375350
H	-5.359615	-2.710650	-0.412838
H	5.816480	-0.205613	-1.085926
H	5.112121	-1.646866	-0.338954
H	6.863772	0.418820	1.106842
H	6.150824	-1.020936	1.855219
H	7.359088	-1.188582	0.584725

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	2.098477
S1	C10	1.811639
S2	P3	1.926141
P3	O4	1.590290
P3	O5	1.602833
O4	C12	1.442833
O5	C13	1.438497
O6	C15	1.316933
O6	C18	1.439516
O7	C11	1.208329
O8	C15	1.206625
N9	C15	1.387896
N9	C11	1.388093
N9	C14	1.464378
C10	H21	1.087196
C10	C11	1.517675
C10	H20	1.091139
C12	C16	1.508971
C12	H23	1.088956
C12	H22	1.090910
C13	C17	1.506571
C13	H25	1.091967
C13	H24	1.092790
C14	H27	1.088044
C14	H28	1.087827
C14	H26	1.082836
C16	H29	1.089897
C16	H31	1.090981
C16	H30	1.090058
C17	H32	1.090289
C17	H34	1.090447
C17	H33	1.090181
C18	H36	1.091318
C18	C19	1.506090
C18	H35	1.091665
C19	H39	1.090049
C19	H38	1.090254
C19	H37	1.090314

Solvation input


CPCM Dielectric	-0.02776366Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1961.99564693	Eh
Nuclear Repulsion	2085.76367109	Eh
Electronic Energy	-4047.75931802	Eh
One Electron Energy	-6850.34785648	Eh
Two Electron Energy	2802.58853846	Eh
Potential Energy	-3918.34083750	Eh
Kinetic Energy	1956.34519057	Eh
Virial Ratio	2.00288827
Dispersion correction	-0.018581844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.25941	-2.19066	1.06875
y	-2.47727	2.44544	-0.03183
z	0.64558	-1.46978	-0.82420
μ [Debye]			3.43148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99564693	Eh
Final Single Point Energy	-1962.01422878
CPCM Dielectric	-0.02776366	Eh
Nuclear Repulsion	2085.76367109	Eh
Dispersion correction	-0.018581844	Eh

Report data

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