Mecarbam_CONF212_octanol

Title:	Mecarbam_CONF212_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382431
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_CONF212_octanol
S	-1.179206	-0.086239	-1.989911
S	-0.881442	-0.899453	1.284073
P	-2.055515	-0.226884	-0.091860
O	-2.727798	1.194868	0.159722
O	-3.380496	-1.059872	-0.426056
O	4.239754	0.254314	0.444147
O	0.269342	2.030179	-0.608264
O	3.180757	-0.684878	-1.279852
N	2.239991	1.060792	-0.105315
C	0.580777	-0.121455	-1.566087
C	1.004940	1.080585	-0.742972
C	-2.550178	1.968089	1.361585
C	-3.316207	-2.461200	-0.759569
C	2.524407	2.110180	0.875892
C	3.226234	0.126996	-0.388008
C	-3.577889	1.604841	2.403081
C	-3.669256	-3.316943	0.430970
C	5.370707	-0.616192	0.257885
C	6.392278	-0.260516	1.306391
H	1.099428	-0.126033	-2.526189
H	0.804943	-1.061243	-1.068801
H	-2.654578	3.006283	1.048830
H	-1.538182	1.836269	1.747864
H	-2.327691	-2.720276	-1.147842
H	-4.030001	-2.602668	-1.570831
H	1.646328	2.732937	0.993658
H	3.348784	2.741014	0.548229
H	2.763455	1.674860	1.843295
H	-4.593373	1.731262	2.026853
H	-3.458056	2.258828	3.268056
H	-3.457929	0.576306	2.744816
H	-3.684137	-4.363746	0.124516
H	-4.656143	-3.070134	0.823389
H	-2.937719	-3.211745	1.231733
H	5.775303	-0.478447	-0.746505
H	5.051014	-1.654945	0.358738
H	6.728596	0.772120	1.209461
H	6.005714	-0.409317	2.314982
H	7.262115	-0.906040	1.184977

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	2.095303
S1	C10	1.810637
S2	P3	1.929764
P3	O4	1.592682
P3	O5	1.600353
O4	C12	1.440102
O5	C13	1.441903
O6	C15	1.317541
O6	C18	1.439281
O7	C11	1.208710
O8	C15	1.206894
N9	C15	1.387287
N9	C11	1.390090
N9	C14	1.464539
C10	C11	1.517344
C10	H20	1.091245
C10	H21	1.086621
C12	H23	1.091203
C12	H22	1.089294
C12	C16	1.507598
C13	H24	1.093179
C13	H25	1.089799
C13	C17	1.508086
C14	H27	1.088537
C14	H28	1.087436
C14	H26	1.082921
C16	H30	1.090982
C16	H29	1.090292
C16	H31	1.090439
C17	H32	1.090840
C17	H34	1.089695
C17	H33	1.090345
C18	C19	1.506479
C18	H36	1.091505
C18	H35	1.091545
C19	H39	1.089981
C19	H38	1.090334
C19	H37	1.090340

Solvation input


CPCM Dielectric	-0.02679847Eh
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	-1961.99498185	Eh
Nuclear Repulsion	2094.02540245	Eh
Electronic Energy	-4056.02038431	Eh
One Electron Energy	-6866.83688834	Eh
Two Electron Energy	2810.81650403	Eh
Potential Energy	-3918.34860183	Eh
Kinetic Energy	1956.35361998	Eh
Virial Ratio	2.00288361
Dispersion correction	-0.018664384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.30942	-6.64068	1.66874
y	-2.92113	2.62541	-0.29572
z	13.68213	-12.89532	0.78681
μ [Debye]			4.74928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99498185	Eh
Final Single Point Energy	-1962.01364624
CPCM Dielectric	-0.02679847	Eh
Nuclear Repulsion	2094.02540245	Eh
Dispersion correction	-0.018664384	Eh

Report data

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