prothiocarb_CONF37_water

Title:	prothiocarb_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397801
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H18N2OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
prothiocarb_CONF37_water
S	-2.383220	0.266649	-1.138180
O	-1.581199	-1.738259	0.404132
N	2.863741	0.881773	-0.061260
N	-0.020901	-0.827847	-0.963263
C	1.623892	-1.080035	0.899568
C	1.940573	0.406209	0.956542
C	1.107841	-1.579761	-0.443932
C	3.014035	2.317063	0.059510
C	4.156489	0.239522	0.051555
C	-1.248102	-0.921732	-0.437530
C	-3.848953	0.009531	-0.102317
C	-3.744279	0.641660	1.269619
H	2.500464	-1.677688	1.161152
H	0.885256	-1.285250	1.677613
H	2.316916	0.632704	1.969060
H	1.009110	0.969370	0.852506
H	0.828553	-2.630262	-0.362628
H	1.890288	-1.530067	-1.198623
H	2.047397	2.808915	-0.055935
H	3.671835	2.696489	-0.723125
H	3.433207	2.630109	1.027943
H	4.623679	0.376023	1.038915
H	4.838958	0.647751	-0.694356
H	4.084549	-0.831460	-0.136204
H	0.190594	-0.040136	-1.556196
H	-4.662581	0.459135	-0.672099
H	-4.055756	-1.057985	-0.046777
H	-3.584659	1.716525	1.199133
H	-4.671009	0.477083	1.821242
H	-2.930994	0.214004	1.853439

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	C11	1.813145
S1	C10	1.786520
O2	C10	1.219043
N3	C8	1.448182
N3	C9	1.447899
N3	C6	1.454071
N4	C7	1.452287
N4	H25	1.008359
N4	C10	1.338369
C5	C7	1.523492
C5	H13	1.092700
C5	C6	1.520676
C5	H14	1.092268
C6	H15	1.103688
C6	H16	1.093434
C7	H18	1.088233
C7	H17	1.090030
C8	H19	1.090704
C8	H21	1.100711
C8	H20	1.090496
C9	H24	1.089693
C9	H22	1.100808
C9	H23	1.090320
C11	H26	1.090315
C11	C12	1.514184
C11	H27	1.088780
C12	H28	1.088936
C12	H30	1.088654
C12	H29	1.090964

Solvation input


CPCM Dielectric	-0.02234944Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-898.70479795	Eh
Nuclear Repulsion	851.24321439	Eh
Electronic Energy	-1749.94801234	Eh
One Electron Energy	-2919.11466711	Eh
Two Electron Energy	1169.16665477	Eh
Potential Energy	-1794.37900641	Eh
Kinetic Energy	895.67420847	Eh
Virial Ratio	2.00338358
Dispersion correction	-0.011526075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.89105	-11.94112	0.94993
y	5.45741	-4.49925	0.95816
z	7.64221	-7.79382	-0.15160
μ [Debye]			3.45107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.70479795	Eh
Final Single Point Energy	-898.71632402
CPCM Dielectric	-0.02234944	Eh
Nuclear Repulsion	851.24321439	Eh
Dispersion correction	-0.011526075	Eh

Report data

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