Mecarbam_CONF394_octanol

Title:	Mecarbam_CONF394_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382406
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_CONF394_octanol
S	-1.045519	-0.152944	-1.941692
S	-0.851979	-0.998660	1.364725
P	-1.989059	-0.461211	-0.100559
O	-2.902356	0.823262	0.169010
O	-3.086961	-1.510205	-0.603943
O	4.406980	0.456776	0.452662
O	0.310301	1.966988	-0.479936
O	3.316235	-0.625417	-1.164266
N	2.303154	1.059120	0.036485
C	0.694949	-0.169046	-1.447876
C	1.074096	1.040390	-0.614298
C	-2.589835	1.890383	1.080903
C	-4.100366	-1.992366	0.305550
C	2.527240	2.112571	1.028354
C	3.349805	0.212004	-0.295709
C	-3.723663	2.055206	2.060298
C	-4.774789	-3.182580	-0.323758
C	5.590024	-0.327100	0.209369
C	6.632845	0.104177	1.207190
H	1.244552	-0.169129	-2.390352
H	0.920961	-1.103923	-0.941091
H	-2.447505	2.792162	0.485209
H	-1.657670	1.680737	1.607765
H	-4.819522	-1.193736	0.498230
H	-3.637433	-2.269825	1.255879
H	3.179616	2.893633	0.640231
H	2.962528	1.693263	1.930738
H	1.577189	2.560176	1.294179
H	-3.844907	1.166303	2.680782
H	-4.668360	2.260723	1.555724
H	-3.508332	2.897074	2.719606
H	-4.073216	-3.999714	-0.492656
H	-5.247575	-2.924161	-1.271550
H	-5.553181	-3.544855	0.348678
H	5.932024	-0.159543	-0.813662
H	5.355967	-1.387066	0.322750
H	6.883956	1.159822	1.101008
H	6.310730	-0.077634	2.232832
H	7.542336	-0.472240	1.037321

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	2.091666
S1	C10	1.809238
S2	P3	1.931026
P3	O4	1.598953
P3	O5	1.599741
O4	C12	1.438042
O5	C13	1.444523
O6	C15	1.318177
O6	C18	1.439877
O7	C11	1.208313
O8	C15	1.206976
N9	C15	1.386880
N9	C11	1.390846
N9	C14	1.464164
C10	H20	1.091020
C10	H21	1.087156
C10	C11	1.517017
C12	H22	1.090098
C12	H23	1.091085
C12	C16	1.507298
C13	H25	1.092893
C13	H24	1.091843
C13	C17	1.505817
C14	H26	1.089170
C14	H27	1.086090
C14	H28	1.083333
C16	H30	1.090543
C16	H31	1.090778
C16	H29	1.090802
C17	H32	1.090156
C17	H33	1.090237
C17	H34	1.090554
C18	C19	1.506361
C18	H35	1.091619
C18	H36	1.091405
C19	H37	1.090283
C19	H38	1.090300
C19	H39	1.090085

Solvation input


CPCM Dielectric	-0.02626463Eh
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	-1961.99670831	Eh
Nuclear Repulsion	2067.28783584	Eh
Electronic Energy	-4029.28454415	Eh
One Electron Energy	-6813.32422737	Eh
Two Electron Energy	2784.03968323	Eh
Potential Energy	-3918.33576993	Eh
Kinetic Energy	1956.33906162	Eh
Virial Ratio	2.00289196
Dispersion correction	-0.018269972	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.10992	-2.99674	1.11318
y	1.93184	-1.43500	0.49685
z	12.74074	-11.57515	1.16559
μ [Debye]			4.28698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99670831	Eh
Final Single Point Energy	-1962.01497828
CPCM Dielectric	-0.02626463	Eh
Nuclear Repulsion	2067.28783584	Eh
Dispersion correction	-0.018269972	Eh

Report data

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