Mecarbam_CONF590_octanol

Title:	Mecarbam_CONF590_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382385
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_CONF590_octanol
S	0.232094	-1.191836	0.141824
S	-2.538400	-0.407080	1.999368
P	-1.693612	-0.392613	0.268081
O	-1.467145	1.043770	-0.394891
O	-2.420863	-1.209325	-0.899733
O	3.097415	-0.413909	-0.235261
O	0.776496	2.095832	1.740224
O	3.137390	1.013547	-1.952575
N	2.015715	1.554133	-0.043852
C	1.024695	-0.227074	1.466440
C	1.283094	1.213830	1.081219
C	-2.357404	2.152769	-0.142317
C	-3.293696	-2.329446	-0.642660
C	1.936173	2.959157	-0.440670
C	2.781835	0.709499	-0.841147
C	-3.709944	1.966785	-0.783926
C	-2.542955	-3.568084	-0.221253
C	3.867041	-1.393029	-0.960598
C	5.347994	-1.120142	-0.857464
H	1.929458	-0.759632	1.750558
H	0.369050	-0.216116	2.336877
H	-1.842133	3.016419	-0.559605
H	-2.447622	2.303129	0.935126
H	-3.814759	-2.492077	-1.584983
H	-4.034926	-2.044260	0.106304
H	2.333243	3.601316	0.342941
H	0.905446	3.243822	-0.646375
H	2.519662	3.116033	-1.339498
H	-3.625897	1.785471	-1.855691
H	-4.294867	2.876790	-0.643799
H	-4.270298	1.146881	-0.332309
H	-1.790770	-3.854956	-0.956694
H	-3.250529	-4.393367	-0.130136
H	-2.058299	-3.445739	0.748012
H	3.533583	-1.440201	-1.997770
H	3.614792	-2.339235	-0.484075
H	5.676093	-1.094860	0.182492
H	5.890907	-1.923920	-1.356679
H	5.631770	-0.183030	-1.336642

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	2.088790
S1	C10	1.820327
S2	P3	1.926455
P3	O4	1.598129
P3	O5	1.599907
O4	C12	1.444380
O5	C13	1.443120
O6	C18	1.441220
O6	C15	1.314813
O7	C11	1.211964
O8	C15	1.205876
N9	C14	1.462150
N9	C11	1.385036
N9	C15	1.391411
C10	H21	1.089794
C10	H20	1.087629
C10	C11	1.513727
C12	H23	1.091618
C12	H22	1.088818
C12	C16	1.508515
C13	C17	1.508450
C13	H24	1.089003
C13	H25	1.091650
C14	H26	1.088154
C14	H27	1.088920
C14	H28	1.083033
C16	H29	1.090238
C16	H30	1.090816
C16	H31	1.090962
C17	H34	1.090566
C17	H33	1.090897
C17	H32	1.090390
C18	H36	1.089041
C18	C19	1.509412
C18	H35	1.090479
C19	H39	1.090101
C19	H38	1.090885
C19	H37	1.090778

Solvation input


CPCM Dielectric	-0.02875521Eh
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	-1961.99337211	Eh
Nuclear Repulsion	2154.48477615	Eh
Electronic Energy	-4116.47814826	Eh
One Electron Energy	-6986.94043059	Eh
Two Electron Energy	2870.46228233	Eh
Potential Energy	-3918.34443103	Eh
Kinetic Energy	1956.35105893	Eh
Virial Ratio	2.00288410
Dispersion correction	-0.020739578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.28606	-1.78968	0.49638
y	-2.46708	1.23220	-1.23489
z	-7.45839	6.70019	-0.75820
μ [Debye]			3.89336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99337211	Eh
Final Single Point Energy	-1962.01411168
CPCM Dielectric	-0.02875521	Eh
Nuclear Repulsion	2154.48477615	Eh
Dispersion correction	-0.020739578	Eh

Report data

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