Mecarbam_CONF1004_octanol

Title:	Mecarbam_CONF1004_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382455
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_CONF1004_octanol
S	0.499408	-1.091395	0.284706
S	-2.329191	-0.358724	2.070550
P	-1.498716	-0.486061	0.337106
O	-1.457295	0.855000	-0.529947
O	-2.120097	-1.533892	-0.698875
O	3.195671	-0.096512	-0.344309
O	0.733488	2.397746	1.513723
O	2.921617	1.100495	-2.206566
N	1.965936	1.790997	-0.254524
C	1.204188	0.094223	1.469468
C	1.302411	1.503745	0.925085
C	-2.411569	1.925534	-0.351763
C	-2.586817	-2.840560	-0.296231
C	1.769142	3.142385	-0.776478
C	2.712298	0.912503	-1.034386
C	-3.779441	1.572635	-0.878377
C	-4.010440	-3.025678	-0.752937
C	3.880197	-1.136026	-1.069671
C	4.170683	-2.255683	-0.104913
H	2.168645	-0.302426	1.780142
H	0.569011	0.133849	2.354072
H	-1.985473	2.763006	-0.901740
H	-2.451945	2.201046	0.703433
H	-2.513136	-2.954085	0.787681
H	-1.921705	-3.572184	-0.756343
H	2.073894	3.879886	-0.037863
H	0.725811	3.311867	-1.039811
H	2.374713	3.281452	-1.663772
H	-4.249753	0.778104	-0.298371
H	-3.741927	1.268613	-1.924555
H	-4.421681	2.451642	-0.808290
H	-4.342912	-4.030915	-0.490976
H	-4.105036	-2.914712	-1.833671
H	-4.679409	-2.314314	-0.267109
H	4.803195	-0.729668	-1.487603
H	3.253567	-1.482265	-1.893648
H	4.725292	-3.033942	-0.629646
H	4.781823	-1.921520	0.734347
H	3.257191	-2.707869	0.283814

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	2.088462
S1	C10	1.818259
S2	P3	1.926326
P3	O4	1.597480
P3	O5	1.599163
O4	C12	1.445141
O5	C13	1.444760
O6	C18	1.440595
O6	C15	1.314522
O7	C11	1.212191
O8	C15	1.205471
N9	C14	1.461990
N9	C11	1.383567
N9	C15	1.391759
C10	H21	1.089745
C10	C11	1.514184
C10	H20	1.088130
C12	H23	1.091318
C12	H22	1.088757
C12	C16	1.507625
C13	H24	1.092329
C13	C17	1.506503
C13	H25	1.090574
C14	H26	1.087352
C14	H27	1.089315
C14	H28	1.083211
C16	H30	1.090103
C16	H31	1.090888
C16	H29	1.090358
C17	H32	1.090717
C17	H33	1.090526
C17	H34	1.090682
C18	H36	1.091552
C18	H35	1.091659
C18	C19	1.506244
C19	H38	1.090649
C19	H39	1.090893
C19	H37	1.090240

Solvation input


CPCM Dielectric	-0.02935442Eh
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	-1961.99436339	Eh
Nuclear Repulsion	2157.00608985	Eh
Electronic Energy	-4119.00045324	Eh
One Electron Energy	-6991.79865492	Eh
Two Electron Energy	2872.79820168	Eh
Potential Energy	-3918.34131360	Eh
Kinetic Energy	1956.34695021	Eh
Virial Ratio	2.00288671
Dispersion correction	-0.020819773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.66722	4.33095	0.66374
y	-4.99695	3.65821	-1.33874
z	-7.56600	6.93111	-0.63489
μ [Debye]			4.12669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99436339	Eh
Final Single Point Energy	-1962.01518316
CPCM Dielectric	-0.02935442	Eh
Nuclear Repulsion	2157.00608985	Eh
Dispersion correction	-0.020819773	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License